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65051-00-5 molecular structure
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2-{[(3,4-dichlorophenyl)methyl]sulfanyl}acetic acid

ChemBase ID: 37634
Molecular Formular: C9H8Cl2O2S
Molecular Mass: 251.12962
Monoisotopic Mass: 249.96220586
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CSCC(=O)O)Cl)Cl
Canonical SMILES:
OC(=O)CSCc1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C9H8Cl2O2S/c10-7-2-1-6(3-8(7)11)4-14-5-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKey:
OFVMNFRRKKQRTL-UHFFFAOYSA-N

Cite this record

CBID:37634 http://www.chembase.cn/molecule-37634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(3,4-dichlorophenyl)methyl]sulfanyl}acetic acid
IUPAC Traditional name
{[(3,4-dichlorophenyl)methyl]sulfanyl}acetic acid
Synonyms
[(3,4-Dichlorobenzyl)thio]acetic acid
CAS Number
65051-00-5
MDL Number
MFCD02755446
PubChem SID
161000941
PubChem CID
3871589

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3871589 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5148911  H Acceptors
H Donor LogD (pH = 5.5) 1.2416596 
LogD (pH = 7.4) -0.15187122  Log P 3.2190135 
Molar Refractivity 59.3953 cm3 Polarizability 23.281761 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
67 - 69°C expand Show data source
Hydrophobicity(logP)
3.339 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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