1-(3-fluorophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile

C14H16FNS — CID 66071204

IUPAC1-(3-fluorophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(Sc2cccc(F)c2)CC1
InChIInChI=1S/C14H16FNS/c1-11-5-7-14(10-16,8-6-11)17-13-4-2-3-12(15)9-13/h2-4,9,11H,5-8H2,1H3
InChIKeyMUGVZEJEVLNHPW-UHFFFAOYSA-N
MW249.35 g/mol
LogP4.39
Rot. Bonds2

About 1-(3-fluorophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile

1-(3-fluorophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile (PubChem CID 66071204) has the molecular formula C14H16FNS and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile
PubChem CID66071204
Molecular FormulaC14H16FNS
Molecular Weight249.35 g/mol
Exact Mass249.10
IUPAC Name1-(3-fluorophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(Sc2cccc(F)c2)CC1
InChIInChI=1S/C14H16FNS/c1-11-5-7-14(10-16,8-6-11)17-13-4-2-3-12(15)9-13/h2-4,9,11H,5-8H2,1H3
InChIKeyMUGVZEJEVLNHPW-UHFFFAOYSA-N
XLogP4.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-fluorophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile (CID 66071204) is 1-(3-fluorophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-fluorophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-fluorophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)(Sc2cccc(F)c2)CC1.
What is the InChIKey of 1-(3-fluorophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile?
The InChIKey is MUGVZEJEVLNHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNS/c1-11-5-7-14(10-16,8-6-11)17-13-4-2-3-12(15)9-13/h2-4,9,11H,5-8H2,1H3.
What are the key properties of 1-(3-fluorophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile?
1-(3-fluorophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile has a molecular weight of 249.35 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 66071204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).