Isobutyl mercaptan
PubChem CID: 10558
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| Compound Synonyms | Isobutyl mercaptan, 2-METHYL-1-PROPANETHIOL, 513-44-0, 2-Methylpropane-1-thiol, Isobutylmercaptan, Isobutanethiol, 1-Propanethiol, 2-methyl-, Isobutyl thiol, 1-Isobutanethiol, 2-Methylpropyl mercaptan, EINECS 208-162-6, BRN 1730890, 9H070UFP2X, 2-Methyl propanethiol, iso-C4H9SH, 2-Methyl-1-propylthiol, ISOBUTYL MERCAPTAN [MI], DTXSID9060156, FEMA NO. 3874, BDFAOUQQXJIZDG-UHFFFAOYSA-, 4-01-00-01605 (Beilstein Handbook Reference), 2-METHYL-1-PROPANETHIOL [FHFI], UNII-9H070UFP2X, iso-butyl thiol, 1-Mercaptoisobutane, Thioisobutyl alcohol, 2-methylpropanethiol, MFCD00004882, 2-methyl-propanethiol, 2-methyl-propane-1-thiol, 1-Mercapto-2-methylpropane, DTXCID2040999, FEMA 3874, AKOS000120213, 2-Methyl-1-propanethiol, >=95%, FG, M0404, NS00021184, EN300-20684, 2-Methyl-1-propanethiol, 92%, technical grade, A828544, Q27272544, F0001-1336, 1-Isobutanethiol, 2-Methylpropyl mercaptan, Isobutyl mercaptan, Isobutyl thiol, NSC 203271, 1-?Propanethiol, 2-?methyl- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 1.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | SCCC)C |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Thiols |
| Description | Food additive listed in the EAFUS Food Additive Database (Jan. 2001). Found in guava, milk, cooked beef, cooked pork and beer. Flavouring ingredient |
| Classyfire Subclass | Alkylthiols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 17.6 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpropane-1-thiol |
| Class | Thiols |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.8 |
| Superclass | Organosulfur compounds |
| Subclass | Alkylthiols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H10S |
| Inchi Key | BDFAOUQQXJIZDG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Synonyms | 1-Isobutanethiol, 1-Mercapto-2-methylpropane, 1-Mercaptoisobutane, 1-Propanethiol, 2-methyl-, 2-Methyl propanethiol, 2-Methyl-1-Propylthiol, 2-Methylpropane-1-thiol, FEMA 3874, iso-C4H9SH, Isobutanethiol, Isobutyl mercaptan, Isobutyl thiol, Thioisobutyl alcohol, 1-mercapto-2-Methylpropane, 2-Methyl-1-propylthiol, 2-methyl-propane-1-thiol |
| Substituent Name | Alkylthiol, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CS |
| Compound Name | Isobutyl mercaptan |
| Kingdom | Organic compounds |
| Exact Mass | 90.0503 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 90.0503 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 90.19 |
| 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/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3 |
| Smiles | CC(C)CS |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkylthiols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all