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34722-33-3 molecular structure
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2-{[(3-chlorophenyl)methyl]sulfanyl}acetic acid

ChemBase ID: 35633
Molecular Formular: C9H9ClO2S
Molecular Mass: 216.68456
Monoisotopic Mass: 216.00117821
SMILES and InChIs

SMILES:
C(=O)(O)CSCc1cc(Cl)ccc1
Canonical SMILES:
OC(=O)CSCc1cccc(c1)Cl
InChI:
InChI=1S/C9H9ClO2S/c10-8-3-1-2-7(4-8)5-13-6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey:
GYICVPMYXZNAHY-UHFFFAOYSA-N

Cite this record

CBID:35633 http://www.chembase.cn/molecule-35633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(3-chlorophenyl)methyl]sulfanyl}acetic acid
IUPAC Traditional name
{[(3-chlorophenyl)methyl]sulfanyl}acetic acid
Synonyms
[(3-Chlorobenzyl)thio]acetic acid
CAS Number
34722-33-3
MDL Number
MFCD02218507
PubChem SID
160998940
PubChem CID
2115231

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2115231 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8709657  H Acceptors
H Donor LogD (pH = 5.5) 0.981277 
LogD (pH = 7.4) -0.61338055  Log P 2.6149688 
Molar Refractivity 54.5905 cm3 Polarizability 21.322638 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74 - 76°C expand Show data source
Hydrophobicity(logP)
2.746 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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