2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile

C11H8N2S2 — CID 28602391

IUPAC2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
SMILESCc1csc(Sc2ccccc2C#N)n1
InChIInChI=1S/C11H8N2S2/c1-8-7-14-11(13-8)15-10-5-3-2-4-9(10)6-12/h2-5,7H,1H3
InChIKeyFTGGJCNCWSXSBG-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.47
Rot. Bonds2

About 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile

2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile (PubChem CID 28602391) has the molecular formula C11H8N2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
PubChem CID28602391
Molecular FormulaC11H8N2S2
Molecular Weight232.33 g/mol
Exact Mass232.01
IUPAC Name2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
SMILESCc1csc(Sc2ccccc2C#N)n1
InChIInChI=1S/C11H8N2S2/c1-8-7-14-11(13-8)15-10-5-3-2-4-9(10)6-12/h2-5,7H,1H3
InChIKeyFTGGJCNCWSXSBG-UHFFFAOYSA-N
XLogP3.47
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile (CID 28602391) is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile is Cc1csc(Sc2ccccc2C#N)n1.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile?
The InChIKey is FTGGJCNCWSXSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2S2/c1-8-7-14-11(13-8)15-10-5-3-2-4-9(10)6-12/h2-5,7H,1H3.
What are the key properties of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile?
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile has a molecular weight of 232.33 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 28602391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).