Basic information
- CAS
73199-96-9- Standard SMILES
COC(=O)CCC(=S)N(C)C- InChIKey
YQLWYNZDYMQQJA-UHFFFAOYSA-N- Molecular formula
- C7H13NO2S
- Average molar mass
- 175.25 g/mol
- Monoisotopic mass
- 175.06669983
Names & identifiers
- Preferred name
- Methyl 4-(dimethylamino)-4-sulfanylidenebutanoate
- IUPAC
- methyl 4-(dimethylamino)-4-sulfanylidenebutanoate
- English name
- Butanoic acid, 4-(dimethylamino)-4-thioxo-, methyl ester
- Molecular formula
- C7H13NO2S
- Molecular weight
- 175.25
Names & synonyms
73199-96-9methyl 4-(dimethylamino)-4-sulfanylidenebutanoateNSC351035DTXSID70319813NSC-351035Butanoic acid, 4-(dimethylamino)-4-thioxo-, methyl ester
Database identifiers
- CAS
73199-96-9- PubChem CID
- 336451
- DTXSID
DTXSID70319813
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 61.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 157
Physicochemical properties
- Boiling point
- 231.9 · 231.9±42.0 °C(Predicted)
- Density
- 1.096 · 1.096±0.06 g/cm3(Predicted)
- pka
- 1.49 · 1.49±0.50(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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