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

C7H8N2S3 — CID 612206

IUPAC3-ethylsulfanyl-5-methylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCCSc1nsc(SC)c1C#N
InChIInChI=1S/C7H8N2S3/c1-3-11-6-5(4-8)7(10-2)12-9-6/h3H2,1-2H3
InChIKeyMSUDVZOGLNDMES-UHFFFAOYSA-N
MW216.36 g/mol
LogP2.85
Rot. Bonds3

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

3-ethylsulfanyl-5-methylsulfanyl-1,2-thiazole-4-carbonitrile (PubChem CID 612206) has the molecular formula C7H8N2S3 and a molecular weight of 216.36 g/mol. Its IUPAC name is 3-ethylsulfanyl-5-methylsulfanyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-ethylsulfanyl-5-methylsulfanyl-1,2-thiazole-4-carbonitrile
PubChem CID612206
Molecular FormulaC7H8N2S3
Molecular Weight216.36 g/mol
Exact Mass215.98
IUPAC Name3-ethylsulfanyl-5-methylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCCSc1nsc(SC)c1C#N
InChIInChI=1S/C7H8N2S3/c1-3-11-6-5(4-8)7(10-2)12-9-6/h3H2,1-2H3
InChIKeyMSUDVZOGLNDMES-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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Related Compounds

Bis(prop-2-YN-1-ylsulfanyl)-1,2-thiazole-4-carbonitrile
CID 2803060
3,5-Bis((2-oxopropyl)thio)-4-isothiazolecarbonitrile
CID 698750
3,5-Bis(propylthio)-4-isothiazolecarbonitrile
CID 612236
3,5-Bis(methylthio)isothiazole-4-carbonitrile
CID 305631
4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)-
CID 212486
4-Isothiazolecarbonitrile, 5-((cyanomethyl)thio)-3-(methylthio)-
CID 3055438
4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(propylthio)-
CID 3077779
4-Isothiazolecarbonitrile, 5-((cyanomethyl)thio)-3-(propylthio)-
CID 3077801
3,5-Bis(ethylthio)-4-isothiazolecarbonitrile
CID 615499
3,5-Dicyclopentylthioisothiazole-4-carbonitrile
CID 3142097
5-Amino-4-cyano-3-(ethylthio)isothiazole
CID 21399270
3,5-Bis(prop-2-enylsulfanyl)-1,2-thiazole-4-carbonitrile
CID 43831509

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-5-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-ethylsulfanyl-5-methylsulfanyl-1,2-thiazole-4-carbonitrile (CID 612206) is 3-ethylsulfanyl-5-methylsulfanyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-ethylsulfanyl-5-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-ethylsulfanyl-5-methylsulfanyl-1,2-thiazole-4-carbonitrile is CCSc1nsc(SC)c1C#N.
What is the InChIKey of 3-ethylsulfanyl-5-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The InChIKey is MSUDVZOGLNDMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S3/c1-3-11-6-5(4-8)7(10-2)12-9-6/h3H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-5-methylsulfanyl-1,2-thiazole-4-carbonitrile?
3-ethylsulfanyl-5-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 3-ethylsulfanyl-5-methylsulfanyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 612206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).