Basic information
- CAS
68373-09-1- Standard SMILES
O=C(O)CSCC(O)C(=O)O- InChIKey
WUFAJTOSRMWCDM-UHFFFAOYSA-N- Molecular formula
- C5H8O5S
- Average molar mass
- 180.18 g/mol
- Monoisotopic mass
- 180.00924453
Overview
major human biotransformation product of S-carboxymethyl-L- cysteine; structure given in first source
Names & identifiers
- Preferred name
- 3-Carboxymethylthiolactic acid
- IUPAC
- 3-(carboxymethylsulfanyl)-2-hydroxypropanoic acid
- English name
- 3-(carboxymethylsulfanyl)-2-hydroxy-propanoic acid
- Molecular formula
- C5H8O5S
- Molecular weight
- 180.18
Names & synonyms
3-Carboxymethylthiolactic acid3-Cmtla68373-09-1RefChem:933503-((Carboxymethyl)thio)-2-hydroxypropanoic acidDTXSID809879213-(S-carboxymethylthio)lactic acidPropanoic acid, 3-((carboxymethyl)thio)-2-hydroxy-3-[(CARBOXYMETHYL)SULFANYL]-2-HYDROXYPROPANOIC ACIDPropanoic acid, 3-[(carboxymethyl)thio]-2-hydroxy-3-(carboxymethylsulfanyl)-2-hydroxy-propanoic acid
Database identifiers
- CAS
68373-09-1- PubChem CID
- 129294
- DTXSID
DTXSID80987921
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 157
Physicochemical properties
- Boiling point
- 482.6 · 482.6±40.0 °C(Predicted)
- Density
- 1.606 · 1.606±0.06 g/cm3(Predicted)
- pka
- 3.46 · 3.46±0.11(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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