1-Isothiocyanato-4-methylpentane
PubChem CID: 519452
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| Compound Synonyms | 1-Isothiocyanato-4-methylpentane, 4-Methylpentyl isothiocyanate, 17608-07-0, Pentane, 1-isothiocyanato-4-methyl-, 529M73J4FE, UNII-529M73J4FE, Isohexyl isothiocyanate, SCHEMBL1021255, DTXSID20334031, (phenylmethylene)-Propanedinitrile, CZWUENKYXFGDIG-UHFFFAOYSA-N, 1-Isothiocyanato-4-methylpentane #, AKOS012302170, Propanedinitrile, (phenylmethylene)- (9CI) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | S=C=NCCCCC)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Isothiocyanates |
| Description | Isolated from radish (Raphanus sativus). 1-Isothiocyanato-4-methylpentane is found in root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-isothiocyanato-4-methylpentane |
| Class | Isothiocyanates |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 3.7 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H13NS |
| Inchi Key | CZWUENKYXFGDIG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (Phenylmethylene)-propanedinitrile, 2-benzylidenemalononitrile, 2-Phenyl-1,1-dicyanoethylene, 2,2-Dicyano-1-phenylethylene, 4-Methylpentyl isothiocyanate, Alpha-cyanocinnamonitrile, Benzal-malonitril, Benzalmalononitrile, Benzylidene malononitrile, Benzylidene-malononitrile, Benzylidenemalonodinitrile, Benzylidenemalononitrile, Beta,beta-dicyanostyrene, Beta,beta-styrenedicarbonitrile, BMN, Isohexyl isothiocyanate, Malononitrile, benzylidene-, Propanedinitrile, (phenylmethylene)-, Propanedinitrile, (phenylmethylene)- (9CI), 2,2-dicyano-1-Phenylethylene, 2-Benzylidenemalononitrile, alpha-Cyanocinnamonitrile, beta,beta-Dicyanostyrene, beta,beta-Styrenedicarbonitrile, Propanedinitrile, (phenylmethylene)- (9ci), 4-methylpentyl isothiocyanate |
| Esol Class | Soluble |
| Functional Groups | CN=C=S |
| Compound Name | 1-Isothiocyanato-4-methylpentane |
| Kingdom | Organic compounds |
| Exact Mass | 143.077 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 143.077 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 143.25 |
| 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 |
| Inchi | InChI=1S/C7H13NS/c1-7(2)4-3-5-8-6-9/h7H,3-5H2,1-2H3 |
| Smiles | CC(C)CCCN=C=S |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isothiocyanates |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1530 - 2. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1883 - 3. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698955