Basic information
- CAS
5862-51-1- Standard SMILES
OCC1CSCS1- InChIKey
NJXOBTJELQJDER-UHFFFAOYSA-N- Molecular formula
- C4H8OS2
- Average molar mass
- 136.2 g/mol
- Monoisotopic mass
- 136.00165722
Names & identifiers
- Preferred name
- 1,3-Dithiolane-4-methanol
- IUPAC
- 1,3-dithiolan-4-ylmethanol
- English name
- 1,3-Dithiolane-4-methanol
- Molecular formula
- C4H8OS2
- Molecular weight
- 136.23572
Names & synonyms
1,3-DITHIOLANE-4-METHANOL5862-51-1RefChem:1052945BRN 1304599(1,3-Dithiolan-4-yl)methanol5-19-02-00343 (Beilstein Handbook Reference)SCHEMBL1860634SCHEMBL2509343SCHEMBL51801434-hydroxymethyl-1,3-dithiolaneDTXSID60974157NJXOBTJELQJDER-UHFFFAOYSA-N
Database identifiers
- CAS
5862-51-1- PubChem CID
- 22147
- DTXSID
DTXSID60974157- Nikkaji
- J91.166F
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 70.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 57.7
Physicochemical properties
- Boiling point
- 124 °C · 124 °C(Press: 6 Torr)
- Density
- 1.282 · 1.282±0.06 g/cm3(Predicted)
- pka
- 14.18 · 14.18±0.10(Predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
6 records
Compound notes
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