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

C6H6N2S2 — CID 512963

IUPAC5-methyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCSc1nsc(C)c1C#N
InChIInChI=1S/C6H6N2S2/c1-4-5(3-7)6(9-2)8-10-4/h1-2H3
InChIKeyBXRQKXBJUUQKRM-UHFFFAOYSA-N
MW170.26 g/mol
LogP2.05
Rot. Bonds1

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

5-methyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile (PubChem CID 512963) has the molecular formula C6H6N2S2 and a molecular weight of 170.26 g/mol. Its IUPAC name is 5-methyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-methyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
PubChem CID512963
Molecular FormulaC6H6N2S2
Molecular Weight170.26 g/mol
Exact Mass170.00
IUPAC Name5-methyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCSc1nsc(C)c1C#N
InChIInChI=1S/C6H6N2S2/c1-4-5(3-7)6(9-2)8-10-4/h1-2H3
InChIKeyBXRQKXBJUUQKRM-UHFFFAOYSA-N
XLogP2.05
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-methyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile (CID 512963) is 5-methyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-methyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-methyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile is CSc1nsc(C)c1C#N.
What is the InChIKey of 5-methyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The InChIKey is BXRQKXBJUUQKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2S2/c1-4-5(3-7)6(9-2)8-10-4/h1-2H3.
What are the key properties of 5-methyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
5-methyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile has a molecular weight of 170.26 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 512963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).