Basic information
- CAS
63979-80-6- Standard SMILES
CC(C)OC(=O)CC(S)C(=O)OC(C)C- InChIKey
SBVKAWKHZQJWKU-UHFFFAOYSA-N- Molecular formula
- C10H18O4S
- Average molar mass
- 234.31 g/mol
- Monoisotopic mass
- 234.09258006
Names & identifiers
- Preferred name
- Diisopropyl thiomalate
- IUPAC
- dipropan-2-yl 2-sulfanylbutanedioate
- English name
- 2-Mercaptosuccinic acid diisopropyl ester
- Molecular formula
- C10H18O4S
- Molecular weight
- 234.31
Names & synonyms
Diisopropyl thiomalateRefChem:58791563979-80-6USAF ND-622-mercaptosuccinic acid diisopropyl esterdipropan-2-yl 2-sulfanylbutanedioateSuccinic acid, mercapto-, diisopropyl esterDTXSID00981562Di(propan-2-yl) 2-sulfanylbutanedioateDB-314123Butanedioic acid, 2-mercapto-, 1,4-bis(1-methylethyl) ester
Database identifiers
- CAS
63979-80-6- PubChem CID
- 116011
- DTXSID
DTXSID00981562- Nikkaji
- J90.562C
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 53.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 225
Chemistry & industry
Uses & manufacturing
Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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