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

C5H3ClN2O2S2 — CID 23251434

IUPAC3-chloro-5-methylsulfonyl-1,2-thiazole-4-carbonitrile
SMILESCS(=O)(=O)c1snc(Cl)c1C#N
InChIInChI=1S/C5H3ClN2O2S2/c1-12(9,10)5-3(2-7)4(6)8-11-5/h1H3
InChIKeyMWOWGCJIKRQAIB-UHFFFAOYSA-N
MW222.68 g/mol
LogP1.07
Rot. Bonds1

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

3-chloro-5-methylsulfonyl-1,2-thiazole-4-carbonitrile (PubChem CID 23251434) has the molecular formula C5H3ClN2O2S2 and a molecular weight of 222.68 g/mol. Its IUPAC name is 3-chloro-5-methylsulfonyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-methylsulfonyl-1,2-thiazole-4-carbonitrile
PubChem CID23251434
Molecular FormulaC5H3ClN2O2S2
Molecular Weight222.68 g/mol
Exact Mass221.93
IUPAC Name3-chloro-5-methylsulfonyl-1,2-thiazole-4-carbonitrile
SMILESCS(=O)(=O)c1snc(Cl)c1C#N
InChIInChI=1S/C5H3ClN2O2S2/c1-12(9,10)5-3(2-7)4(6)8-11-5/h1H3
InChIKeyMWOWGCJIKRQAIB-UHFFFAOYSA-N
XLogP1.07
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methylsulfonyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-methylsulfonyl-1,2-thiazole-4-carbonitrile (CID 23251434) is 3-chloro-5-methylsulfonyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-methylsulfonyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-methylsulfonyl-1,2-thiazole-4-carbonitrile is CS(=O)(=O)c1snc(Cl)c1C#N.
What is the InChIKey of 3-chloro-5-methylsulfonyl-1,2-thiazole-4-carbonitrile?
The InChIKey is MWOWGCJIKRQAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN2O2S2/c1-12(9,10)5-3(2-7)4(6)8-11-5/h1H3.
What are the key properties of 3-chloro-5-methylsulfonyl-1,2-thiazole-4-carbonitrile?
3-chloro-5-methylsulfonyl-1,2-thiazole-4-carbonitrile has a molecular weight of 222.68 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methylsulfonyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 23251434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).