Acetic acid, ((4-chlorophenyl)thio)-, compd. with 2-(dimethylamino)-2-(hydroxymethyl)-1,3-propanediol (1:1)

HCID 60041

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Basic information

CAS: 105892-10-2
Standard SMILES: CN(C)C(CO)(CO)CO.O=C(O)CSc1ccc(Cl)cc1
InChIKey: VIVVBSGTIOLUOH-UHFFFAOYSA-N
Molecular formula: C14H22ClNO5S
Average molar mass: 351.8 g/mol
Monoisotopic mass: 351.0907217

Names & identifiers

Preferred name: Acetic acid, ((4-chlorophenyl)thio)-, compd. with 2-(dimethylamino)-2-(hydroxymethyl)-1,3-propanediol (1:1)
IUPAC: 2-(4-chlorophenyl)sulfanylacetic acid;2-(dimethylamino)-2-(hydroxymethyl)propane-1,3-diol

Names & synonyms

105892-10-2((4-Chlorophenyl)thio)acetic acid 2-(dimethylamino)-2-(hydroxymethyl)-1,3-propanediol (1:1)RefChem:315974DTXSID20909809[(4-Chlorophenyl)sulfanyl]acetic acid--2-(dimethylamino)-2-(hydroxymethyl)propane-1,3-diol (1/1)

Database identifiers

CAS: 105892-10-2
PubChem CID: 60041
DTXSID: DTXSID20909809

Properties

Computed structural properties

Topological polar surface area: 127 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 7
Rotatable bonds: 7
Heavy atoms: 22
Formal charge: 0
Complexity: 238

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