Basic information
- CAS
20877-02-5- Standard SMILES
CN(C)C(=O)c1ccccc1S- InChIKey
FXRWSGAWEVMMJW-UHFFFAOYSA-N- Molecular formula
- C9H11NOS
- Average molar mass
- 181.26 g/mol
- Monoisotopic mass
- 181.05613515
Names & identifiers
- Preferred name
- o-Mercapto-N,N-dimethylbenzamide
- IUPAC
- N,N-dimethyl-2-sulfanylbenzamide
- English name
- o-mercapto-N,N-dimethylbenzamide
- Molecular formula
- C9H11NOS
- Molecular weight
- 181.25
Names & synonyms
20877-02-5n,n-dimethyl-2-sulfanylbenzamide2-mercapto-n,n-dimethylbenzamideo-Mercapto-N,N-dimethylbenzamideBenzamide, 2-mercapto-N,N-dimethyl-N,N-Dimethyl-2-mercaptobenzamide2-Mercapto-N,N-dimethyl-benzamideEINECS 244-094-3MFCD17015441J7U7CWS7NLN,N-dimethyl-2-thiobenzamideSCHEMBL234114
Show more names
DTXSID70174989AC9832AKOS026737225SY253093DB-338529NS00026756
Database identifiers
- CAS
20877-02-5- PubChem CID
- 88718
- DTXSID
DTXSID70174989- UNII
- J7U7CWS7NL
- EC Number
- 244-094-3
- Nikkaji
- J225.353D
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 21.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 170
Physicochemical properties
- Boiling point
- 324.7 · 324.7±25.0 °C(Predicted)
- Density
- 1.152 · 1.152±0.06 g/cm3(Predicted)
- pka
- 6.05 · 6.05±0.43(Predicted)
- FDA UNII
- 7 U7CWS7NL · J7U7CWS7NL
Chemistry & industry
Suppliers6 total
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
天津狄克特科技有限公司22-58627059 13920586291 · [email protected]
Shanghai Safer Pharmaceutical Technology Co., Ltd.021-31761238 · [email protected]
山东博洛达生物科技有限公司0531-68651502 · [email protected]
上海孚一生物科技有限公司18096642264 18096642264 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
Related reactions
1 records
Compound notes
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