2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile

C9H8FNS — CID 117033959

IUPAC2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile
SMILESCc1cc(F)ccc1SCC#N
InChIInChI=1S/C9H8FNS/c1-7-6-8(10)2-3-9(7)12-5-4-11/h2-3,6H,5H2,1H3
InChIKeyDKJGNCDSPABDQL-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.75
Rot. Bonds2

About 2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile

2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile (PubChem CID 117033959) has the molecular formula C9H8FNS and a molecular weight of 181.23 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile
PubChem CID117033959
Molecular FormulaC9H8FNS
Molecular Weight181.23 g/mol
Exact Mass181.04
IUPAC Name2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile
SMILESCc1cc(F)ccc1SCC#N
InChIInChI=1S/C9H8FNS/c1-7-6-8(10)2-3-9(7)12-5-4-11/h2-3,6H,5H2,1H3
InChIKeyDKJGNCDSPABDQL-UHFFFAOYSA-N
XLogP2.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(cyanomethylsulfanyl)-3-methylbenzonitrile
CID 146647194
(4-fluoro-2-methylphenyl)sulfanylmethanamine
CID 117032403
2-(2,5-dimethylphenyl)sulfanylacetonitrile
CID 3277206
4-fluoro-2-methyl-1-methylsulfanylbenzene
CID 53414601
2-(6-fluoro-4-methylquinolin-2-yl)sulfanylacetonitrile
CID 43840437
2-(4-fluorophenyl)sulfanylacetonitrile
CID 581375
2-(6-fluoroquinolin-4-yl)sulfanylacetonitrile
CID 43840498
1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine
CID 117033907
(3R)-3-amino-3-(4-fluoro-2-methylphenyl)propanenitrile;hydrochloride
CID 162344714
4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile
CID 54934140
2-(4-fluoro-2-methylphenyl)sulfanylpropan-1-amine
CID 82505973
2-ethylsulfanyl-5-fluorobenzonitrile
CID 63667696

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile (CID 117033959) is 2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile is Cc1cc(F)ccc1SCC#N.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile?
The InChIKey is DKJGNCDSPABDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNS/c1-7-6-8(10)2-3-9(7)12-5-4-11/h2-3,6H,5H2,1H3.
What are the key properties of 2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile?
2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile has a molecular weight of 181.23 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile is sourced from PubChem (CID 117033959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).