5-chloro-3-methylsulfanyl-1,2-thiazole-4-carbonitrile

C5H3ClN2S2 — CID 605401

IUPAC5-chloro-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCSc1nsc(Cl)c1C#N
InChIInChI=1S/C5H3ClN2S2/c1-9-5-3(2-7)4(6)10-8-5/h1H3
InChIKeyQCEAOTTUBMXSIS-UHFFFAOYSA-N
MW190.68 g/mol
LogP2.39
Rot. Bonds1

About 5-chloro-3-methylsulfanyl-1,2-thiazole-4-carbonitrile

5-chloro-3-methylsulfanyl-1,2-thiazole-4-carbonitrile (PubChem CID 605401) has the molecular formula C5H3ClN2S2 and a molecular weight of 190.68 g/mol. Its IUPAC name is 5-chloro-3-methylsulfanyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
PubChem CID605401
Molecular FormulaC5H3ClN2S2
Molecular Weight190.68 g/mol
Exact Mass189.94
IUPAC Name5-chloro-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCSc1nsc(Cl)c1C#N
InChIInChI=1S/C5H3ClN2S2/c1-9-5-3(2-7)4(6)10-8-5/h1H3
InChIKeyQCEAOTTUBMXSIS-UHFFFAOYSA-N
XLogP2.39
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.68
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-Bis(methylthio)isothiazole-4-carbonitrile
CID 305631
3-Chloro-5-(methylsulfanyl)-1,2-thiazole-4-carbonitrile
CID 3370610
3-Chloro-5-methylsulfonyl-1,2-thiazole-4-carbonitrile
CID 23251434
(3-chloro-4-cyano-1,2-thiazol-5-yl) N,N-dimethylcarbamodithioate
CID 86248609
3,5-Bis[(chloromethyl)sulfanyl]-1,2-thiazole-4-carbonitrile
CID 12369741
3-Chloro-5-(2-methylpropylsulfanyl)-1,2-thiazole-4-carbonitrile
CID 130685863
3-Chloro-5-(3-methylbutylsulfanyl)-1,2-thiazole-4-carbonitrile
CID 133427931
3-Chloro-5-(3-methylbutan-2-ylsulfanyl)-1,2-thiazole-4-carbonitrile
CID 133428138
3-Chloro-5-(2-methylbutylsulfanyl)-1,2-thiazole-4-carbonitrile
CID 133429921
3,5-Bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile;hydrochloride
CID 163328900
4-Cyano-3-(methylthio)-5-isothiazolyl thiocyanate
CID 165347626
3-Chloro-5-(ethylsulfanyl)-1,2-thiazole-4-carbonitrile
CID 165811365

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-chloro-3-methylsulfanyl-1,2-thiazole-4-carbonitrile (CID 605401) is 5-chloro-3-methylsulfanyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-chloro-3-methylsulfanyl-1,2-thiazole-4-carbonitrile is CSc1nsc(Cl)c1C#N.
What is the InChIKey of 5-chloro-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The InChIKey is QCEAOTTUBMXSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN2S2/c1-9-5-3(2-7)4(6)10-8-5/h1H3.
What are the key properties of 5-chloro-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
5-chloro-3-methylsulfanyl-1,2-thiazole-4-carbonitrile has a molecular weight of 190.68 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methylsulfanyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 605401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).