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338982-27-7 molecular structure
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{2-[(4-methylphenyl)sulfanyl]pyridin-3-yl}methanol

ChemBase ID: 41041
Molecular Formular: C13H13NOS
Molecular Mass: 231.31342
Monoisotopic Mass: 231.07178504
SMILES and InChIs

SMILES:
c1(c(CO)cccn1)Sc1ccc(cc1)C
Canonical SMILES:
OCc1cccnc1Sc1ccc(cc1)C
InChI:
InChI=1S/C13H13NOS/c1-10-4-6-12(7-5-10)16-13-11(9-15)3-2-8-14-13/h2-8,15H,9H2,1H3
InChIKey:
RSXCFLONDAMSEU-UHFFFAOYSA-N

Cite this record

CBID:41041 http://www.chembase.cn/molecule-41041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[(4-methylphenyl)sulfanyl]pyridin-3-yl}methanol
IUPAC Traditional name
{2-[(4-methylphenyl)sulfanyl]pyridin-3-yl}methanol
Synonyms
{2-[(4-Methylphenyl)sulfanyl]-3-pyridinyl}methanol
CAS Number
338982-27-7
MDL Number
MFCD00794340
PubChem SID
162045804
PubChem CID
2763771

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763771 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.493  H Acceptors
H Donor LogD (pH = 5.5) 3.2844448 
LogD (pH = 7.4) 3.2848468  Log P 3.284852 
Molar Refractivity 68.7558 cm3 Polarizability 26.298542 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
121 - 124 °C expand Show data source
121-124°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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