4-Pentenyl isothiocyanate

PubChem CID: 87436

Connections displayed (default: 10).

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Compound Synonyms	4-Pentenyl isothiocyanate, 18060-79-2, 5-isothiocyanatopent-1-ene, Isothiocyanic Acid 4-Penten-1-yl Ester, 1-Pentene, 5-isothiocyanato-, 4-Penten-1-yl Isothiocyanate, 5-Isothiocyanato-1-pentene, 5-isothiocyano-1-pentene, UNII-HL8X1CRR9B, HL8X1CRR9B, CHEMBL3593943, FEMA NO. 4427, DBISBKDNOKIADM-UHFFFAOYSA-, DTXSID70170986, 4-PENTENYL ISOTHIOCYANATE [FHFI], ISOTHIOCYANIC ACID, 4-PENTENYL ESTER, MFCD00191527, SCHEMBL1647187, DTXCID0093477, CHEBI:138749, BDBM50104734, NSC782922, AKOS025294758, HY-W269799, NSC-782922, BS-43918, DB-044400, CS-0315092, I0444, NS00120923, T71958, Q27279987
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	C=CCCCN=C=S
Heavy Atom Count	8.0
Classyfire Class	Isothiocyanates
Description	Mustard oil from rape (Brassica napus), brown mustard (Brassica juncea) and other crucifers. Formed from 4-Pentenyl glucosinolate <ht>LBB30-J</ht>. 5-Isothiocyanato-1-pentene is found in many foods, some of which are brassicas, rocket salad (sspecies), cabbage, and wasabi.
Isotope Atom Count	0.0
Molecular Complexity	103.0
Database Name	cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Uniprot Id	O75762
Iupac Name	5-isothiocyanatopent-1-ene
Prediction Hob	1.0
Class	Isothiocyanates
Veber Rule	True
Classyfire Superclass	Organosulfur compounds
Target Id	NPT346
Xlogp	3.1
Superclass	Organosulfur compounds
Gsk 4 400 Rule	True
Molecular Formula	C6H9NS
Prediction Swissadme	0.0
Inchi Key	DBISBKDNOKIADM-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.5
Logs	0.163
Rotatable Bond Count	4.0
Logd	-0.605
Synonyms	1-Pentene, 5-isothiocyanato-, 4-Pentenyl isothiocyanate, 5-isothiocyano-1-pentene, 5-isothiocyano-1-Pentene, 4-pentenyl* isothiocyanate, 4-pentenyl-isothiocyanate, pent-4-enylisothiocyanate
Esol Class	Soluble
Functional Groups	C=CC, CN=C=S
Compound Name	4-Pentenyl isothiocyanate
Kingdom	Organic compounds
Prediction Hob Swissadme	0.0
Exact Mass	127.046
Formal Charge	0.0
Monoisotopic Mass	127.046
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	127.21
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	0.0
Molecular Framework	Aliphatic acyclic compounds
Lipinski Rule Of 5	True
Esol	-2.2925144
Inchi	InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2
Smiles	C=CCCCN=C=S
Nring	0.0
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Taxonomy Direct Parent	Isothiocyanates

1. Outgoing r'ship FOUND_IN to/from Araiostegia Divaricata (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 Bauhinia Divaricata (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Brassica Alba (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Brassica Campestris (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Brassica Carinata (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Brassica Integrifolia (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
10. Outgoing r'ship FOUND_IN to/from Brassica Napus (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Brassica Nigra (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all
13. Outgoing r'ship FOUND_IN to/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
14. Outgoing r'ship FOUND_IN to/from Brassica Rutabaga (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Brassica Varigiata (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Calostephane Divaricata (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Capparis Divaricata (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Caryopteris Divaricata (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Ceropegia Juncea (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Crotalaria Juncea (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Crotolaria Juncea (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Epaltes Divaricata (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Eruca Sativa (Plant) Rel Props:Source_db:fooddb_chem_all
24. Outgoing r'ship FOUND_IN to/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
25. Outgoing r'ship FOUND_IN to/from Ervatmia Divaricata (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Eurybia Divaricata (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Ladeania Juncea (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Larrea Divaricata (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 Salvia Divaricata (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
32. Outgoing r'ship FOUND_IN to/from Schefflera Divaricata (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Sinapis Juncea (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Tabernaemontana Divaricata (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Virgilia Divaricata (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Wibelia Divaricata (Plant) Rel Props:Reference:

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4-Pentenyl isothiocyanate

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Phytochemical Properties

Associated Connections 36

Plant Connections 36