1-Butanethiol
PubChem CID: 8012
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1-Butanethiol, Butanethiol, butane-1-thiol, 109-79-5, BUTYL MERCAPTAN, n-Butyl mercaptan, n-Butanethiol, Butylthiol, n-Butylmercaptan, Thiobutyl alcohol, 1-Butyl mercaptan, 1-Mercaptobutane, butylmercaptan, n-Butyl thioalcohol, n-Butylthiol, Bear skunk, Caswell No. 119D, Normal butyl thioalcohol, Mercaptan C4, FEMA No. 3478, HSDB 290, 4-butanethiol, n-C4H9SH, NCI-C60866, EINECS 203-705-3, EPA Pesticide Chemical Code 125001, BRN 1730908, DTXSID6026824, UNII-77OY909F30, AI3-22954, BUTYLMERCAPTAN, N-, 1-BUTANETHIOL [FHFI], DTXCID406824, N-BUTYL MERCAPTAN [MI], 1-BUTYL MERCAPTAN [HSDB], 4-01-00-01555 (Beilstein Handbook Reference), 77OY909F30, n-butane-1-thiol, 32812-85-4, MFCD00004905, nButanethiol, nButylmercaptan, 1Mercaptobutane, butane thiol, n-butanthiol, n-butyl mercaptan, sodium salt, nButyl mercaptan, 1-butylthiol, butyl thioalcohol, 1-butylmercaptan, n-butyl mercaptan, lithium salt, nButyl thioalcohol, n-butyl mercaptan, Ag(+1) salt, n-butyl mercaptan, potassium salt, n-butyl mercaptan, tin (+2) salt, n-BuSH, n-butyl mercaptan, lead (+2) salt, BUSH, Butanethiol (OSHA), n-butyl mercaptan, copper (+1) salt, n-butyl mercaptan, silver (+2) salt, n-butyl mercaptan, geranium (+2) salt, n-butyl mercaptan, molybdenum (+3) salt, 1-Butanethiol, 99%, n-butyl mercaptan, 14C,1-(35)S-labeled cpd, 1-Butanethiol, >=98%, n-Butyl mercaptan (ACGIH), Butyl mercaptan (DOT:OSHA), n-butyl mercaptan, 2-(14)C,2-(35)s-labeled cpd, CHEMBL3188256, n-butyl mercaptan, 1,2-(14)C,2-(35) S-labeled cpd, FEMA 3478, CHEBI:177389, 1-Butanethiol, analytical standard, Tox21_200811, BUTYL MERCAPTAN (BUTANETHIOL), AKOS009031443, USEPA/OPP Pesticide Code: 125001, NCGC00248839-01, NCGC00258365-01, CAS-109-79-5, 1-Butanethiol, purum, >=97.0% (GC), DB-003605, B0685, NS00020726, EN300-19345, A802088, Q195823 |
|---|---|
| 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 | Hydrocarbons |
| Deep Smiles | CCCCS |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Thiols |
| Description | 1-Butanethiol is a flavouring agent. It is found in animal foods such as beef and raw chicken. It is also found in cooked potatoes and in milk and milk products (e.g. Cheshire cheese). |
| Classyfire Subclass | Alkylthiols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 13.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butane-1-thiol |
| Class | Thiols |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.3 |
| Superclass | Organosulfur compounds |
| Subclass | Alkylthiols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H10S |
| Inchi Key | WQAQPCDUOCURKW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Synonyms | 1-Butyl mercaptan, 1-butylthiol, 1-Mercaptobutane, Bear skunk, butane-1-thiol, Butanethiol, Butyl mercaptan, Butyl thioalcohol, Butylthiol, FEMA 3478, Mercaptan C4, N-butanethiol, N-butyl mercaptan, n-butyl mercaptan, 1,2-(14)C,2-(35) S-labeled cpd, n-butyl mercaptan, 14C,1-(35)S-labeled cpd, n-butyl mercaptan, 2-(14)C,2-(35)s-labeled cpd, n-butyl mercaptan, Ag(+1) salt, n-butyl mercaptan, copper (+1) salt, n-butyl mercaptan, geranium (+2) salt, n-butyl mercaptan, lead (+2) salt, N-butyl mercaptan, lithium salt, n-butyl mercaptan, molybdenum (+3) salt, N-butyl mercaptan, potassium salt, n-butyl mercaptan, silver (+2) salt, N-butyl mercaptan, sodium salt, n-butyl mercaptan, tin (+2) salt, N-butyl thioalcohol, N-butylmercaptan, N-butylthiol, n-C4H9SH, Normal butyl thioalcohol, Thiobutyl alcohol, 1-Butylthiol, Butane-1-thiol, N-Butanethiol, N-Butyl mercaptan, N-Butyl mercaptan, 1,2-(14)C,2-(35) S-labeled CPD, N-Butyl mercaptan, 14C,1-(35)S-labeled CPD, N-Butyl mercaptan, 2-(14)C,2-(35)S-labeled CPD, N-Butyl mercaptan, ag(+1) salt, N-Butyl mercaptan, copper (+1) salt, N-Butyl mercaptan, geranium (+2) salt, N-Butyl mercaptan, lead (+2) salt, N-Butyl mercaptan, lithium salt, N-Butyl mercaptan, molybdenum (+3) salt, N-Butyl mercaptan, potassium salt, N-Butyl mercaptan, silver (+2) salt, N-Butyl mercaptan, sodium salt, N-Butyl mercaptan, tin (+2) salt, N-Butyl thioalcohol, N-Butylmercaptan, N-Butylthiol, N-C4H9SH, butanethiol |
| Substituent Name | Alkylthiol, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CS |
| Compound Name | 1-Butanethiol |
| 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/c1-2-3-4-5/h5H,2-4H2,1H3 |
| Smiles | CCCCS |
| 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 Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764