Berteroin
PubChem CID: 206037
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| Compound Synonyms | Berteroin, 4430-42-6, 5-Methylthiopentyl isothiocyanate, 1-isothiocyanato-5-methylsulfanylpentane, (5-Isothiocyanatopentyl)(methyl)sulfane, Pentane, 1-isothiocyanato-5-(methylthio)-, 5-(Methylthio)pentyl isothiocyanate, UNII-0L0K74BW6T, 0L0K74BW6T, 1-isothiocyanato-5-(methylsulfanyl)pentane, CHEMBL3593947, FEMA NO. 4416, Isothiocyanic acid, 5-(methylthio)pentyl ester, DTXSID00196119, 5-(Methylthio)pentyl isothiocyante, 1-Isothiocyanato-5-(methylthio)-Pentane, 1-ISOTHIOCYANATO-5-(METHYLTHIO)PENTANE, 5-(METHYLTHIO)PENTYL ISOTHIOCYANTE [FHFI], 5-methyl thiopentyl isothiocyanate, SCHEMBL1020887, DTXCID60118610, CHEBI:173803, BDBM50104729, AKOS006274698, 1-isothiocyanato-5-methylsulanylpentane, 1-Isothiocyanato-5-(methylsulphanyl)pentane, DB-219578, HY-121076, CS-0079418, NS00121839, Q27236919 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CSCCCCCN=C=S |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Isothiocyanates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 108.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-isothiocyanato-5-methylsulfanylpentane |
| Class | Isothiocyanates |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 3.3 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H13NS2 |
| Inchi Key | HBVIMVJTUQNSEP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 1-Isothiocyanato-5-(methylthio)-pentane, 5-(Methylthio)pentyl isothiocyanate, 5-Methylthiopentyl isothiocyanate, 1-Isothiocyanato-5-(methylsulphanyl)pentane, Berteroin, 5-methylthio-pentyl-isothiocyanate, 5-methylthiopentyl isothiocyanate |
| Esol Class | Soluble |
| Functional Groups | CN=C=S, CSC |
| Compound Name | Berteroin |
| Kingdom | Organic compounds |
| Exact Mass | 175.049 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 175.049 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 175.3 |
| 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/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3 |
| Smiles | CSCCCCCN=C=S |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isothiocyanates |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699748 - 2. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700295 - 3. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698955