Allyl thiocyanate
PubChem CID: 69816
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| Compound Synonyms | Allyl thiocyanate, 764-49-8, Allylrhodanid, Allylthiocyanate, prop-2-enyl thiocyanate, Thiocyanic acid, 2-propenyl ester, Thiocyanic acid, allyl ester, (prop-2-en-1-ylsulfanyl)carbonitrile, 3-Thiocyanato-1-propene, Allylrhodanid [German], 3-thiocyanatoprop-1-ene, EINECS 212-126-5, BRN 1739294, Allylrhodamide, allyliso thiocyanate, Prop-2-enylthiocyanate, Prop-2-en-1-yl thiocyanate, 2-Propenyl thiocyanate, 9CI, DTXSID00870765, CHEBI:183082, AKOS006279843, NS00042049, C22642, G58197, EN300-3428770, 212-126-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | C=CCSC#N |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Allyl sulfur compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 78.8 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | prop-2-enyl thiocyanate |
| Prediction Hob | 1.0 |
| Class | Allyl sulfur compounds |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.6 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H5NS |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFVYHJRLWCUVBB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -1.599 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.2 |
| Synonyms | 2-Propenyl thiocyanate, 9ci, Allyl thiocyanate, Allylrhodamide, Allylrhodanid, Allylthiocyanate, Thiocyanic acid, 2-propenyl ester, Thiocyanic acid, allyl ester, (Prop-2-en-1-ylsulphanyl)carbonitrile, 3-thiocyanato-1-propene, allyl thiocyanate, allyl-thiocyanate, allylthiocyanate |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CSC#N |
| Compound Name | Allyl thiocyanate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 99.0143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 99.0143 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 99.16 |
| 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 | -1.3118795999999997 |
| Inchi | InChI=1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2 |
| Smiles | C=CCSC#N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Allyl sulfur compounds |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Brassica Nigra (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1530 - 4. Outgoing r'ship
FOUND_INto/from Erysimum Cheiranthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all