Isopropyl Isothiocyanate

PubChem CID: 75263

Connections displayed (default: 10).

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Compound Synonyms	Isopropyl isothiocyanate, 2253-73-8, 2-Isothiocyanatopropane, Propane, 2-isothiocyanato-, Isothiocyanic Acid Isopropyl Ester, isopropylisothiocyanate, Putranjivine, Isothiocyanic acid, isopropyl ester, UNII-46561PKP9T, PUTRANJIVIN, EINECS 218-851-3, MFCD00037830, 2-PROPYL ISOTHIOCYANATE, FEMA NO. 4425, DTXSID60177045, 46561PKP9T, ISOPROPYL ISOTHIOCYANATE [FHFI], 2-Isothiocyanatopropane, 2-Propyl isothiocyanate, Isopropyl isothiocyanate, Putranjivin, Putranjivine, iso-propylisothiocyanate, 2-Isothiocyanatopropane #, Isopropyl isothiocyanic acid, SCHEMBL213474, Isopropyl isothiocyanate, 97%, CHEMBL2208211, DTXCID4099536, BDBM50096277, AKOS000101197, AS-17372, BP-12933, I0520, NS00021871, EN300-17584, Q27258900, Z56964589, F0001-0793, 218-851-3
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Deep Smiles	CCN=C=S)))C
Heavy Atom Count	6.0
Classyfire Class	Isothiocyanates
Description	Isopropyl isothiocyanate is a member of the class of compounds known as isothiocyanates. Isothiocyanates are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. Isopropyl isothiocyanate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Isopropyl isothiocyanate is a mustard and pungent tasting compound found in brussel sprouts, chinese mustard, and horseradish, which makes isopropyl isothiocyanate a potential biomarker for the consumption of these food products.
Isotope Atom Count	0.0
Molecular Complexity	71.6
Database Name	cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Uniprot Id	O75762, Q8NER1
Iupac Name	2-isothiocyanatopropane
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Organosulfur compounds
Target Id	NPT346, NPT472
Xlogp	2.4
Gsk 4 400 Rule	True
Molecular Formula	C4H7NS
Prediction Swissadme	0.0
Inchi Key	VHBFEIBMZHEWSX-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.75
Logs	-1.222
Rotatable Bond Count	1.0
Logd	1.259
Synonyms	2-Isothiocyanatopropane, Propane, 2-isothiocyanato-, isopropyl isothiocyanate
Esol Class	Very soluble
Functional Groups	CN=C=S
Compound Name	Isopropyl Isothiocyanate
Prediction Hob Swissadme	0.0
Exact Mass	101.03
Formal Charge	0.0
Monoisotopic Mass	101.03
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	101.17
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-1.8943788000000001
Inchi	InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3
Smiles	CC(C)N=C=S
Nring	0.0
Defined Bond Stereocenter Count	0.0
Egan Rule	True

1. Outgoing r'ship FOUND_IN to/from Alisma Orientalis (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all
3. Outgoing r'ship FOUND_IN to/from Artemisia Juncea (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Brassica Alba (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Brassica Campestris (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Brassica Carinata (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Brassica Integrifolia (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
9. Outgoing r'ship FOUND_IN to/from Brassica Napus (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Brassica Nigra (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all
12. Outgoing r'ship FOUND_IN to/from Brassica Rapa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700295
13. Outgoing r'ship FOUND_IN to/from Brassica Rutabaga (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Brassica Varigiata (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Bunias Orientalis (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Canna Orientalis (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Celtis Orientalis (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Ceropegia Juncea (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Clematis Orientalis (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Consolida Orientalis (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Crotalaria Juncea (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Crotolaria Juncea (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Davallia Orientalis (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Digitalis Orientalis (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Elaeagnus Orientalis (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Erythrina Orientalis (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Hyacinthus Orientalis (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Ladeania Juncea (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Lespedeza Juncea (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Liquidambar Orientalis (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Matteuccia Orientalis (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Moringa Oleifera (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813189
33. Outgoing r'ship FOUND_IN to/from Nasturtium Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700076
34. Outgoing r'ship FOUND_IN to/from Nauclea Orientalis (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Perriera Orientalis (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Persicaria Orientalis (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Platanus Orientalis (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Platycladus Orientalis (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Putranjiva Roxburghii (Plant) Rel Props:Reference:ISBN:9780387706375
40. Outgoing r'ship FOUND_IN to/from Scutellaria Orientalis (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Sida Orientalis (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Siegesbeckia Orientalis (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Sigesbeckia Glabrescens (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:npass_chem_all
45. Outgoing r'ship FOUND_IN to/from Sigesbeckia Pubescens (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Sinapis Juncea (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Stipa Orientalis (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Thuja Orientalis (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Tragopogon Orientalis (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Trema Orientalis (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Typha Orientalis (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Uncaria Orientalis (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Vismia Orientalis (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Woodwardia Orientalis (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Wulfenia Orientalis (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Zosima Orientalis (Plant) Rel Props:Reference:

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Isopropyl Isothiocyanate

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Phytochemical Properties

Associated Connections 56

Plant Connections 56