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

C13H12N2S2 — CID 114483968

IUPAC3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1csc(SCc2ccc(C#N)cc2C)n1
InChIInChI=1S/C13H12N2S2/c1-9-5-11(6-14)3-4-12(9)8-17-13-15-10(2)7-16-13/h3-5,7H,8H2,1-2H3
InChIKeyHUNHUPREYZHWSJ-UHFFFAOYSA-N
MW260.39 g/mol
LogP3.92
Rot. Bonds3

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

3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 114483968) has the molecular formula C13H12N2S2 and a molecular weight of 260.39 g/mol. Its IUPAC name is 3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID114483968
Molecular FormulaC13H12N2S2
Molecular Weight260.39 g/mol
Exact Mass260.04
IUPAC Name3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1csc(SCc2ccc(C#N)cc2C)n1
InChIInChI=1S/C13H12N2S2/c1-9-5-11(6-14)3-4-12(9)8-17-13-15-10(2)7-16-13/h3-5,7H,8H2,1-2H3
InChIKeyHUNHUPREYZHWSJ-UHFFFAOYSA-N
XLogP3.92
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 113256504
3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile
CID 114483987
3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
CID 55219011
4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile
CID 43290042
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483954
4-(ethylsulfanylmethyl)-3-methylbenzonitrile
CID 114483972
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole
CID 134065458
2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 106791594
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile
CID 114483966
5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid
CID 63293267
4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114484025
[5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanamine
CID 63289440

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile (CID 114483968) is 3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile is Cc1csc(SCc2ccc(C#N)cc2C)n1.
What is the InChIKey of 3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is HUNHUPREYZHWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S2/c1-9-5-11(6-14)3-4-12(9)8-17-13-15-10(2)7-16-13/h3-5,7H,8H2,1-2H3.
What are the key properties of 3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile?
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 260.39 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 114483968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).