3-Phenylpropyl isothiocyanate
PubChem CID: 75815
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| Compound Synonyms | 3-Phenylpropyl isothiocyanate, 2627-27-2, (3-Isothiocyanatopropyl)benzene, Benzene, (3-isothiocyanatopropyl)-, 3-isothiocyanatopropylbenzene, Phenylpropyl isothiocyanate, PPITC, EINECS 220-094-9, CCRIS 3147, 3-Phenylpropyl isothiocynate, 1S20IA5GGO, phenylpropyl isothiocyanate, 3-, 1-Isothiocyanato-3-phenylpropane, isothiocyanic acid 3-phenylpropyl ester, CHEMBL54380, Isothiocyanic acid, 3-phenylpropyl ester, 3-phenylpropylisothiocyanate, Benzene,(3-isothiocyanatopropyl)-, 3phenylpropylisothiocyanate, UNII-1S20IA5GGO, MFCD00041134, SCHEMBL1457110, DTXSID1040241, (3-isothiocyanatopropyl)-Benzene, CHEBI:173819, (3-Isothiocyanatopropyl)benzene #, BDBM50073716, (3-Isothiocyanatopropyl)benzene, 9CI, AKOS000101074, BP-11162, DA-60286, PD139352, TS-08962, HY-115771, CS-0255617, NS00028072, Q27252818, 220-094-9 |
|---|---|
| Topological Polar Surface Area | 44.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Description | Isolated from horseradish. 1-Isothiocyanato-3-phenylpropane is found in horseradish and brassicas. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-isothiocyanatopropylbenzene |
| Nih Violation | True |
| Class | Benzene and substituted derivatives |
| Xlogp | 3.9 |
| Superclass | Benzenoids |
| Is Pains | False |
| Molecular Formula | C10H11NS |
| Inchi Key | GRUOGLPIAPZLHJ-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | (3-Isothiocyanatopropyl)-benzene, (3-Isothiocyanatopropyl)benzene, (3-Isothiocyanatopropyl)benzene, 9CI, 3-Phenylpropyl isothiocyanate, 3-Phenylpropyl isothiocynate, Benzene, (3-isothiocyanatopropyl)-, isothiocyanic acid 3-phenylpropyl ester, Phenylpropyl isothiocyanate, Ppitc, (3-Isothiocyanatopropyl)benzene, 9ci, Isothiocyanic acid 3-phenylpropyl ester |
| Compound Name | 3-Phenylpropyl isothiocyanate |
| Kingdom | Organic compounds |
| Exact Mass | 177.061 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 177.061 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 177.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Inchi | InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2 |
| Smiles | C1=CC=C(C=C1)CCCN=C=S |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all