4-Mercaptobutyl isothiocyanate
PubChem CID: 85704368
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| Compound Synonyms | 4-Mercaptobutyl isothiocyanate, SCHEMBL13526013, NSHSQTFUNFUMRM-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | SCCCCN=C=S |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Isothiocyanates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.4 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-isothiocyanatobutane-1-thiol |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H9NS2 |
| Inchi Key | NSHSQTFUNFUMRM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-mercaptobutyl isothiocyanate |
| Esol Class | Soluble |
| Functional Groups | CN=C=S, CS |
| Compound Name | 4-Mercaptobutyl isothiocyanate |
| Exact Mass | 147.018 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 147.018 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 147.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H9NS2/c7-4-2-1-3-6-5-8/h7H,1-4H2 |
| Smiles | C(CCS)CN=C=S |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1883