3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile;hydrochloride

C6H7ClN2S3 — CID 163328900

IUPAC3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile;hydrochloride
SMILESCSc1nsc(SC)c1C#N.Cl
InChIInChI=1S/C6H6N2S3.ClH/c1-9-5-4(3-7)6(10-2)11-8-5;/h1-2H3;1H
InChIKeyGQUSCFAGAQSHEU-UHFFFAOYSA-N
MW238.79 g/mol
LogP2.88
Rot. Bonds2

About 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile;hydrochloride

3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile;hydrochloride (PubChem CID 163328900) has the molecular formula C6H7ClN2S3 and a molecular weight of 238.79 g/mol. Its IUPAC name is 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Name3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile;hydrochloride
PubChem CID163328900
Molecular FormulaC6H7ClN2S3
Molecular Weight238.79 g/mol
Exact Mass237.95
IUPAC Name3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile;hydrochloride
SMILESCSc1nsc(SC)c1C#N.Cl
InChIInChI=1S/C6H6N2S3.ClH/c1-9-5-4(3-7)6(10-2)11-8-5;/h1-2H3;1H
InChIKeyGQUSCFAGAQSHEU-UHFFFAOYSA-N
XLogP2.88
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.79
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile;hydrochloride?
The IUPAC name of 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile;hydrochloride (CID 163328900) is 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile;hydrochloride.
What is the SMILES notation for 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile;hydrochloride?
The canonical SMILES for 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile;hydrochloride is CSc1nsc(SC)c1C#N.Cl.
What is the InChIKey of 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile;hydrochloride?
The InChIKey is GQUSCFAGAQSHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2S3.ClH/c1-9-5-4(3-7)6(10-2)11-8-5;/h1-2H3;1H.
What are the key properties of 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile;hydrochloride?
3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile;hydrochloride has a molecular weight of 238.79 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile;hydrochloride is sourced from PubChem (CID 163328900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).