4-Phenylbutyl isothiocyanate
PubChem CID: 124881
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| Compound Synonyms | 4-Phenylbutyl isothiocyanate, 61499-10-3, (4-isothiocyanatobutyl)benzene, 4-isothiocyanatobutylbenzene, 4-phenylbutylisothiocyanate, Phenylbutyl isothiocyanate, PBITC, 1-Isothiocyanato-4-phenylbutane, 61449-10-3, Benzene,(4-isothiocyanatobutyl)-, CCRIS 3148, 4-PHENYLBUTYLISOLTHIOCYANATE, Benzene, (4-isothiocyanatobutyl)-, MFCD00052335, CHEMBL446473, SCHEMBL1526828, DTXSID80210463, CHEBI:179058, (4-Isothiocyanatobutyl)benzene, 9CI, BDBM50073714, AKOS006229428, HY-W679796, MS-22004, DB-053908, DB-316747, CS-0763665, Q67879620 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | S=C=NCCCCcccccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Present as the glucosinolate in Armoracia lapathifolia (horseradish). 1-Isothiocyanato-4-phenylbutane is found in brassicas. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylbutylamines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 167.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-isothiocyanatobutylbenzene |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.3 |
| Superclass | Benzenoids |
| Subclass | Phenylbutylamines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H13NS |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | CCBQOLFAKKAMLD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | (4-Isothiocyanatobutyl)benzene, 9CI, 4-Phenylbutyl isothiocyanate, 4-PHENYLBUTYLISOLTHIOCYANATE, Phenylbutyl isothiocyanic acid, (4-Isothiocyanatobutyl)benzene, 9ci, 4-Phenylbutylisothiocyanate, PBITC, 4-phenylbutyl isothiocyanate |
| Esol Class | Soluble |
| Functional Groups | CN=C=S |
| Compound Name | 4-Phenylbutyl isothiocyanate |
| Kingdom | Organic compounds |
| Exact Mass | 191.077 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 191.077 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 191.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2 |
| Smiles | C1=CC=C(C=C1)CCCCN=C=S |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenylbutylamines |
- 1. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700076