Basic information
- CAS
16096-98-3- Standard SMILES
O[C@@H]1CSSC[C@@H]1O- InChIKey
YPGMOWHXEQDBBV-ZXZARUISSA-N- Molecular formula
- C4H8O2S2
- Average molar mass
- 152.2 g/mol
- Monoisotopic mass
- 151.99657184
Overview
Cis-1,2-dithiane-4,5-diol is the cyclic form of dithioerythritol. It is an organic disulfide and a member of dithianes. It derives from a hydride of a 1,2-dithiane.
Names & identifiers
- Preferred name
- cis-1,2-Dithiane-4,5-diol
- IUPAC
- (4S,5R)-dithiane-4,5-diol
- English name
- (4S,5S)-dithiane-4,5-diol
- Molecular formula
- C4H8O2S2
- Molecular weight
- 152.24
Names & synonyms
cis-1,2-dithiane-4,5-diol(4R,5S)-dithiane-4,5-diolCHEBI:28059RefChem:12638140227-25-6(4R,5S)-1,2-dithiane-4,5-diolMFCD049732664,5-cis-Dihydroxy-1,2-dithiacyclohexaneNSC667089cyclo-DTEcis-1,5-diolSCHEMBL6424045
Show more names
(4S,5S)-dithiane-4,5-diolD-4,5-Dihydroxy-o-dithiane(4R,5R)-1,2-dithiane-4,5-diol1,2-Dithiane-4,5-diol, (4R,5R)-Trans-4,5-Dihydroxy-1,2-dithiane(R,R)(4R,5R)-trans-4,5-dihydroxy-1,2-dithiane
(4S,5R)-dithiane-4,5-diol4,5(cis)-Dioxide-1,2-dithianeAKOS0302141714,5-cis-dihydroxy-1,2-dithiacyclo-hexaneC06484Q27103481
Database identifiers
- CAS
16096-98-3- PubChem CID
- 405202
- ChEBI
CHEBI:28059- Nikkaji
- J89.346C
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 91.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 68.4
Physicochemical properties
- Melting point
- 113 · 113-115 °C
- Boiling point
- 284.9 · 284.9±40.0 °C(Predicted)
- Density
- 1.531 · 1.531±0.06 g/cm3(Predicted)
- pka
- 13.28 · 13.28±0.40(Predicted)
- FDA UNII
- 3 OED5PX4AN · 3OED5PX4AN
Chemistry & industry
Suppliers1 total
北京秦岭医药科技有限公司010-61241352 18901327973 · [email protected]
Additional notes
DefinitionChEBI: (4R,5R)-1,2-dithiane-4,5-diol is a trans-1,2-dithiane-4,5-diol. It is an enantiomer of a (4S,5S)-1,2-dithiane-4,5-diol.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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