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

C12H9FN2S2 — CID 113256504

IUPAC4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1csc(SCc2cc(F)ccc2C#N)n1
InChIInChI=1S/C12H9FN2S2/c1-8-6-16-12(15-8)17-7-10-4-11(13)3-2-9(10)5-14/h2-4,6H,7H2,1H3
InChIKeyIAWJWWYOCWABQY-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.75
Rot. Bonds3

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

4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 113256504) has the molecular formula C12H9FN2S2 and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID113256504
Molecular FormulaC12H9FN2S2
Molecular Weight264.35 g/mol
Exact Mass264.02
IUPAC Name4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1csc(SCc2cc(F)ccc2C#N)n1
InChIInChI=1S/C12H9FN2S2/c1-8-6-16-12(15-8)17-7-10-4-11(13)3-2-9(10)5-14/h2-4,6H,7H2,1H3
InChIKeyIAWJWWYOCWABQY-UHFFFAOYSA-N
XLogP3.75
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 103759983
[5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanamine
CID 63289440
4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 103760277
2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 106791594
2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile
CID 103760325
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 114483968
5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid
CID 63293267
2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 114014499
4-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
CID 62301626
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole
CID 134065458
4-fluoro-2-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 64765962
2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile
CID 43290043

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile (CID 113256504) is 4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile is Cc1csc(SCc2cc(F)ccc2C#N)n1.
What is the InChIKey of 4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is IAWJWWYOCWABQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2S2/c1-8-6-16-12(15-8)17-7-10-4-11(13)3-2-9(10)5-14/h2-4,6H,7H2,1H3.
What are the key properties of 4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile?
4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 264.35 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 113256504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).