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51723-83-2 molecular structure
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{2-[(4-chlorophenyl)sulfanyl]pyridin-3-yl}methanol

ChemBase ID: 41051
Molecular Formular: C12H10ClNOS
Molecular Mass: 251.7319
Monoisotopic Mass: 251.01716263
SMILES and InChIs

SMILES:
c1(c(CO)cccn1)Sc1ccc(Cl)cc1
Canonical SMILES:
OCc1cccnc1Sc1ccc(cc1)Cl
InChI:
InChI=1S/C12H10ClNOS/c13-10-3-5-11(6-4-10)16-12-9(8-15)2-1-7-14-12/h1-7,15H,8H2
InChIKey:
ILHJCKVEPXJJQB-UHFFFAOYSA-N

Cite this record

CBID:41051 http://www.chembase.cn/molecule-41051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[(4-chlorophenyl)sulfanyl]pyridin-3-yl}methanol
IUPAC Traditional name
{2-[(4-chlorophenyl)sulfanyl]pyridin-3-yl}methanol
Synonyms
{2-[(4-Chlorophenyl)sulfanyl]-3-pyridinyl}methanol
CAS Number
51723-83-2
MDL Number
MFCD00794373
PubChem SID
162045814
PubChem CID
2763779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.492802  H Acceptors
H Donor LogD (pH = 5.5) 3.375073 
LogD (pH = 7.4) 3.3754702  Log P 3.3754754 
Molar Refractivity 68.5194 cm3 Polarizability 26.387665 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
93 - 95 °C expand Show data source
93-95°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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