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

C7H8N2S3 — CID 612243

IUPAC5-ethylsulfanyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCCSc1snc(SC)c1C#N
InChIInChI=1S/C7H8N2S3/c1-3-11-7-5(4-8)6(10-2)9-12-7/h3H2,1-2H3
InChIKeyLXUFGBXJPNBLKG-UHFFFAOYSA-N
MW216.36 g/mol
LogP2.85
Rot. Bonds3

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

5-ethylsulfanyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile (PubChem CID 612243) has the molecular formula C7H8N2S3 and a molecular weight of 216.36 g/mol. Its IUPAC name is 5-ethylsulfanyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-ethylsulfanyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
PubChem CID612243
Molecular FormulaC7H8N2S3
Molecular Weight216.36 g/mol
Exact Mass215.98
IUPAC Name5-ethylsulfanyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCCSc1snc(SC)c1C#N
InChIInChI=1S/C7H8N2S3/c1-3-11-7-5(4-8)6(10-2)9-12-7/h3H2,1-2H3
InChIKeyLXUFGBXJPNBLKG-UHFFFAOYSA-N
XLogP2.85
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-ethylsulfanyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile (CID 612243) is 5-ethylsulfanyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-ethylsulfanyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-ethylsulfanyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile is CCSc1snc(SC)c1C#N.
What is the InChIKey of 5-ethylsulfanyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The InChIKey is LXUFGBXJPNBLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S3/c1-3-11-7-5(4-8)6(10-2)9-12-7/h3H2,1-2H3.
What are the key properties of 5-ethylsulfanyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
5-ethylsulfanyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile has a molecular weight of 216.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 612243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).