1-Pentanethiol
PubChem CID: 8067
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| Compound Synonyms | 1-Pentanethiol, Pentane-1-thiol, 110-66-7, n-Amyl mercaptan, Pentyl mercaptan, AMYL MERCAPTAN, Pentanethiol, Amyl sulfhydrate, Amyl thioalcohol, Amyl hydrosulfide, Pentalarm, n-Thioamyl alcohol, Pentylmercaptan, Thioamyl alcohol, 1-Pentanthiol, n-Pentylmercaptan, 1-Mercaptopentane, Mercaptan amylique, n-Pentyl mercaptan, 1-pentylthiol, Caswell No. 642A, Mercaptan amilique, HSDB 468, EINECS 203-789-1, EPA Pesticide Chemical Code 100701, UNII-9A3YK965F3, BRN 1730979, PENTANETHIOL, 1-, UN 1111 (Salt/Mix), AMYL MERCAPTAN [HSDB], CH3(CH2)4SH, 1-PENTANETHIOL [FHFI], N-AMYL MERCAPTAN [MI], DTXSID9041605, 9A3YK965F3, 4-01-00-01653 (Beilstein Handbook Reference), 1-Pentanethiol, 98%, Amyl mercaptans, pentylthiol, Mercaptopentane, n-pentanethiol, n-Pentylthiol, n-Amylthiol, PENTANETHIOLS (AMYL PERCAPTAN), PENTANETHIOLS {AMYL PERCAPTAN}, 1-n-Pentanethiol, Mercaptan amilique [French], Mercaptan amylique [French], 1-Pentyl mercaptan, thiopentane, 1pentanethiol, nAmyl mercaptan, nPentylmercaptan, nThioamyl alcohol, 1-pentane thiol, 1-pentane-thiol, 2Methyl1butanethiol, MFCD00004907, UN1111, 2Methylbutyl mercaptan, SCHEMBL37855, DTXCID7021605, CHEBI:173322, AKOS015897629, USEPA/OPP Pesticide Code: 100701, LS-13099, DB-021330, NS00021516, P0053, EN300-125882, A802231, Q3824464 |
|---|---|
| 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 | CCCCCS |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Thiols |
| Classyfire Subclass | Alkylthiols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 19.9 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentane-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 | C5H12S |
| Inchi Key | ZRKMQKLGEQPLNS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Synonyms | 1-Mercaptopentane, 1-Pentanthiol, 1-Pentylthiol, Amyl hydrosulfide, Amyl mercaptan, Amyl sulfhydrate, Amyl thioalcohol, Mercaptan amilique, Mercaptan amylique, N-Amyl mercaptan, N-Pentyl mercaptan, N-Pentylmercaptan, N-Thioamyl alcohol, Pentalarm, Pentane-1-thiol, Pentanethiol, Pentyl mercaptan, Pentylmercaptan, Thioamyl alcohol, thioamyl alcohol |
| Esol Class | Very soluble |
| Functional Groups | CS |
| Compound Name | 1-Pentanethiol |
| Kingdom | Organic compounds |
| Exact Mass | 104.066 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 104.066 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 104.22 |
| 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/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3 |
| Smiles | CCCCCS |
| 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 Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360818