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334542-44-8 molecular structure
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4-chloro-2-(methylsulfanyl)pyridine

ChemBase ID: 67391
Molecular Formular: C6H6ClNS
Molecular Mass: 159.63654
Monoisotopic Mass: 158.99094788
SMILES and InChIs

SMILES:
c1(cc(ccn1)Cl)SC
Canonical SMILES:
CSc1cc(Cl)ccn1
InChI:
InChI=1S/C6H6ClNS/c1-9-6-4-5(7)2-3-8-6/h2-4H,1H3
InChIKey:
KHEHQWVIKAHHKR-UHFFFAOYSA-N

Cite this record

CBID:67391 http://www.chembase.cn/molecule-67391.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-(methylsulfanyl)pyridine
IUPAC Traditional name
4-chloro-2-(methylsulfanyl)pyridine
Synonyms
4-Chloro-2-(methylsulfanyl)pyridine
CAS Number
334542-44-8
MDL Number
MFCD11109868
PubChem SID
162033126
PubChem CID
10534968

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5819244  LogD (pH = 7.4) 2.582288 
Log P 2.5822928  Molar Refractivity 41.7783 cm3
Polarizability 16.204664 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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