2-[2-(2,3-Dimethylanilino)-2-oxoethyl]sulfanylacetate
Basic information
- CAS
412922-07-7- Standard SMILES
Cc1cccc(NC(=O)CSCC(=O)[O-])c1C- InChIKey
STMRHQUTOWIYMC-UHFFFAOYSA-M- Molecular formula
- C12H14NO3S-
- Average molar mass
- 252.31 g/mol
- Monoisotopic mass
- 252.06943948
Names & identifiers
- Preferred name
- 2-[2-(2,3-Dimethylanilino)-2-oxoethyl]sulfanylacetate
- IUPAC
- 2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetate
- English name
- [(2,3-DIMETHYL-PHENYLCARBAMOYL)-METHYLSULFANYL]-ACETIC ACID
- Molecular formula
- C12H15NO3S
- Molecular weight
- 253.32
Names & synonyms
2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetateDTXSID90426250{[2-(2,3-Dimethylanilino)-2-oxoethyl]sulfanyl}acetate[(2,3-DIMETHYL-PHENYLCARBAMOYL)-METHYLSULFANYL]-ACETIC ACIDAcetic acid, 2-[[2-[(2,3-dimethylphenyl)amino]-2-oxoethyl]thio]-
Database identifiers
- CAS
412922-07-7- PubChem CID
- 6952063
- DTXSID
DTXSID90426250
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 94.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- -1
- Complexity
- 277
Physicochemical properties
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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