Basic information
- CAS
74514-76-4- Standard SMILES
CC(=O)N1C(=S)C(C(=O)O)OCC1C#N- InChIKey
HJRFYKCNCXAIPA-UHFFFAOYSA-N- Molecular formula
- C8H8N2O4S
- Average molar mass
- 228.23 g/mol
- Monoisotopic mass
- 228.02047791
Overview
major urinary metabolite of acrylonitrile; structure in first source
Names & identifiers
- Preferred name
- N-acetyl-3-carboxy-5-cyanotetrahydro-1,4-2H-thiazine
- IUPAC
- 4-acetyl-5-cyano-3-sulfanylidenemorpholine-2-carboxylic acid
- English name
- N-acetyl-3-carboxy-5-cyanotetrahydro-1,4-2H-thiazine
- Molecular weight
- 0
Names & synonyms
Nacctt74514-76-43-Thiomorpholinecarboxylic acid, 4-acetyl-5-cyano-N-Acetyl-3-carboxy-5-cyanotetrahydro-1,4-2H-thiazineRefChem:1625384-Acetyl-5-cyano-3-thioxo-2-morpholinecarboxylic acidDTXSID309960284-acetyl-5-cyano-3-sulfanylidenemorpholine-2-carboxylic acid
Database identifiers
- CAS
74514-76-4- PubChem CID
- 173291
- DTXSID
DTXSID30996028
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 372
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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