2-(2-fluorophenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile

C16H20FNOS — CID 64689837

IUPAC2-(2-fluorophenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(S(=O)c2ccccc2F)C1
InChIInChI=1S/C16H20FNOS/c1-2-5-12-8-9-13(11-18)16(10-12)20(19)15-7-4-3-6-14(15)17/h3-4,6-7,12-13,16H,2,5,8-10H2,1H3
InChIKeyHBAVEGXNSJABCT-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.04
Rot. Bonds4

About 2-(2-fluorophenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile

2-(2-fluorophenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile (PubChem CID 64689837) has the molecular formula C16H20FNOS and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile
PubChem CID64689837
Molecular FormulaC16H20FNOS
Molecular Weight293.41 g/mol
Exact Mass293.12
IUPAC Name2-(2-fluorophenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(S(=O)c2ccccc2F)C1
InChIInChI=1S/C16H20FNOS/c1-2-5-12-8-9-13(11-18)16(10-12)20(19)15-7-4-3-6-14(15)17/h3-4,6-7,12-13,16H,2,5,8-10H2,1H3
InChIKeyHBAVEGXNSJABCT-UHFFFAOYSA-N
XLogP4.04
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-Fluorophenyl)sulfonyl-2-phenylacetonitrile
CID 134837124
3-(4-Fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile
CID 162398353
3-(3-Fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile
CID 162398354
2-(2,5-Difluorophenyl)-2-(4-methylphenyl)sulfinylacetonitrile
CID 142867676
2-(4-Fluorophenyl)-2-(4-methylphenyl)sulfinylacetonitrile
CID 144654321
4-[2-Fluoro-4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile
CID 153404200
3-Fluoro-4-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzonitrile
CID 153404208
4-(3-Fluoro-4-methylphenyl)-2-methylsulfinylbenzonitrile
CID 155275992
4-[2-(5-Ethylsulfanyl-2-fluoro-4-methylphenyl)ethyl]benzonitrile
CID 163482710
5-Fluoro-4-(4-methylphenyl)-2-(2,2,2-trifluoroethylsulfinyl)benzonitrile
CID 175332444
1-(2-Butan-2-ylcyclohexyl)sulfonyl-4-fluorobenzene
CID 175488867
5-Fluoro-4-(4-methylphenyl)-2-(1,2,2-trifluoroethylsulfinyl)benzonitrile
CID 175504028

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(2-fluorophenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile (CID 64689837) is 2-(2-fluorophenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(2-fluorophenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(2-fluorophenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)C(S(=O)c2ccccc2F)C1.
What is the InChIKey of 2-(2-fluorophenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile?
The InChIKey is HBAVEGXNSJABCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNOS/c1-2-5-12-8-9-13(11-18)16(10-12)20(19)15-7-4-3-6-14(15)17/h3-4,6-7,12-13,16H,2,5,8-10H2,1H3.
What are the key properties of 2-(2-fluorophenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile?
2-(2-fluorophenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile has a molecular weight of 293.41 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64689837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).