Benzoic acid, 2-chloro-5-(((5,6-dihydro-2-methyl-1,4-oxathiin-3-yl)thioxomethyl)amino)-, 1-methylethyl ester
Basic information
- CAS
163464-34-4- Standard SMILES
CC1=C(C(=S)Nc2ccc(Cl)c(C(=O)OC(C)C)c2)SCCO1- InChIKey
CZDOLCFOGDUISK-UHFFFAOYSA-N- Molecular formula
- C16H18ClNO3S2
- Average molar mass
- 371.9 g/mol
- Monoisotopic mass
- 371.0416635
Names & identifiers
- Preferred name
- Benzoic acid, 2-chloro-5-(((5,6-dihydro-2-methyl-1,4-oxathiin-3-yl)thioxomethyl)amino)-, 1-methylethyl ester
- IUPAC
- propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate
Names & synonyms
UC23UC 23R8W6D6M7JW163464-34-4Benzoic acid, 2-chloro-5-(((5,6-dihydro-2-methyl-1,4-oxathiin-3-yl)thioxomethyl)amino)-, 1-methylethyl esterUNII-R8W6D6M7JWNSC 638521NSC-638521NSC6385212-Chloro-5-((1-(2-methyl-5,6-dihydro-1,4-oxathiin-3-yl)-methanethioyl)-amino)-benzoic acid, isopropyl ester1-Methylethyl 2-chloro-5-(((5,6-dihydro-2-methyl-1,4-oxathiin-3-yl)thioxomethyl)amino)benzoateUC-23
Show more names
1-Methylethyl 2-chloro-5-[[(5,6-dihydro-2-methyl-1,4-oxathiin-3-yl)thioxomethyl]amino]benzoateBenzoic acid, 2-chloro-5-[[(5,6-dihydro-2-methyl-1,4-oxathiin-3-yl)thioxomethyl]amino]-, 1-methylethyl esterCHEMBL1985604SCHEMBL29631618DTXSID50167591propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoateNCI60_012891Benzoic acid,6-dihydro-1,4- oxathiin-3-yl)thioxomethyl]amino]-, 1-methylethyl ester
Database identifiers
- CAS
163464-34-4- PubChem CID
- 3001024
- DTXSID
DTXSID50167591- ChEMBL
CHEMBL1985604- UNII
- R8W6D6M7JW
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 496
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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