3-(cyanomethylsulfonyl)-5-methyl-1,2-thiazole-4-carbonitrile

C7H5N3O2S2 — CID 1485855

IUPAC3-(cyanomethylsulfonyl)-5-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1snc(S(=O)(=O)CC#N)c1C#N
InChIInChI=1S/C7H5N3O2S2/c1-5-6(4-9)7(10-13-5)14(11,12)3-2-8/h3H2,1H3
InChIKeyKXQWCFQKLYEPBK-UHFFFAOYSA-N
MW227.27 g/mol
LogP0.62
Rot. Bonds2

About 3-(cyanomethylsulfonyl)-5-methyl-1,2-thiazole-4-carbonitrile

3-(cyanomethylsulfonyl)-5-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 1485855) has the molecular formula C7H5N3O2S2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-(cyanomethylsulfonyl)-5-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-(cyanomethylsulfonyl)-5-methyl-1,2-thiazole-4-carbonitrile
PubChem CID1485855
Molecular FormulaC7H5N3O2S2
Molecular Weight227.27 g/mol
Exact Mass226.98
IUPAC Name3-(cyanomethylsulfonyl)-5-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1snc(S(=O)(=O)CC#N)c1C#N
InChIInChI=1S/C7H5N3O2S2/c1-5-6(4-9)7(10-13-5)14(11,12)3-2-8/h3H2,1H3
InChIKeyKXQWCFQKLYEPBK-UHFFFAOYSA-N
XLogP0.62
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethylsulfonyl)-5-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-(cyanomethylsulfonyl)-5-methyl-1,2-thiazole-4-carbonitrile (CID 1485855) is 3-(cyanomethylsulfonyl)-5-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-(cyanomethylsulfonyl)-5-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-(cyanomethylsulfonyl)-5-methyl-1,2-thiazole-4-carbonitrile is Cc1snc(S(=O)(=O)CC#N)c1C#N.
What is the InChIKey of 3-(cyanomethylsulfonyl)-5-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is KXQWCFQKLYEPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2S2/c1-5-6(4-9)7(10-13-5)14(11,12)3-2-8/h3H2,1H3.
What are the key properties of 3-(cyanomethylsulfonyl)-5-methyl-1,2-thiazole-4-carbonitrile?
3-(cyanomethylsulfonyl)-5-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 227.27 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethylsulfonyl)-5-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 1485855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).