Basic information
- CAS
1639-04-9- Standard SMILES
CCC(S)C(C)C- InChIKey
NTRKGRUMBHBCAM-UHFFFAOYSA-N- Molecular formula
- C6H14S
- Average molar mass
- 118.24 g/mol
- Monoisotopic mass
- 118.08162162
Overview
3-Pentanethiol, 2-methyl- has been reported in Allium cepa with data available.
Names & identifiers
- Preferred name
- 3-Pentanethiol, 2-methyl-
- IUPAC
- 2-methylpentane-3-thiol
- English name
- 2-Methyl-3-pentanethiol
- Molecular formula
- C6H14S
- Molecular weight
- 118.24
Names & synonyms
2-methylpentane-3-thiol3-Pentanethiol, 2-methyl-1639-04-9DTXSID60333942RefChem:1068441DTXCID002850322-Methyl-3-pentanethiol1-Ethyl-2-methylpropyl hydrosulfide2-methyl-pentane-3-thiolSCHEMBL24635SCHEMBL149026SCHEMBL9021581
Show more names
SCHEMBL9259652SCHEMBL290112111-Ethyl-2-methylpropyl hydrosulfide #EN300-1288461
Database identifiers
- CAS
1639-04-9- PubChem CID
- 519263
- DTXSID
DTXSID60333942- Nikkaji
- J132.819K
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 41.4
Physicochemical properties
- Boiling point
- 135 °C · 135 °C
- Density
- 0.83 · 0.830±0.06 g/cm3(Predicted)
- pka
- 10.8 · 10.80±0.10(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…