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70648-81-6 molecular structure
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2-({[(3,4-dichlorophenyl)carbamoyl]methyl}sulfanyl)acetic acid

ChemBase ID: 41017
Molecular Formular: C10H9Cl2NO3S
Molecular Mass: 294.15436
Monoisotopic Mass: 292.96801951
SMILES and InChIs

SMILES:
c1(cc(NC(=O)CSCC(=O)O)ccc1Cl)Cl
Canonical SMILES:
O=C(Nc1ccc(c(c1)Cl)Cl)CSCC(=O)O
InChI:
InChI=1S/C10H9Cl2NO3S/c11-7-2-1-6(3-8(7)12)13-9(14)4-17-5-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)
InChIKey:
SJOZNQARCZFTGS-UHFFFAOYSA-N

Cite this record

CBID:41017 http://www.chembase.cn/molecule-41017.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({[(3,4-dichlorophenyl)carbamoyl]methyl}sulfanyl)acetic acid
IUPAC Traditional name
({[(3,4-dichlorophenyl)carbamoyl]methyl}sulfanyl)acetic acid
Synonyms
2-{[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl}acetic acid
2-{[2-(3,4-Dichloroanilino)-2-oxoethyl]-sulfanyl}acetic acid
CAS Number
70648-81-6
MDL Number
MFCD00202283
PubChem SID
162045780
PubChem CID
737676

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 737676 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 3.5010953 
H Acceptors H Donor
LogD (pH = 5.5) 0.20864794  LogD (pH = 7.4) -1.1757889 
Log P 2.1992695  Molar Refractivity 69.243 cm3
Polarizability 26.407738 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
181 - 183 °C expand Show data source
181-183°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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