3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid

C16H22FNO2S — CID 79633596

IUPAC3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCCC(Sc2ccccc2F)C1
InChIInChI=1S/C16H22FNO2S/c1-11(2)18-16(15(19)20)9-5-6-12(10-16)21-14-8-4-3-7-13(14)17/h3-4,7-8,11-12,18H,5-6,9-10H2,1-2H3,(H,19,20)
InChIKeyPVVWAYJLEJOPBE-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.68
Rot. Bonds5

About 3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid

3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid (PubChem CID 79633596) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is 3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
PubChem CID79633596
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Name3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCCC(Sc2ccccc2F)C1
InChIInChI=1S/C16H22FNO2S/c1-11(2)18-16(15(19)20)9-5-6-12(10-16)21-14-8-4-3-7-13(14)17/h3-4,7-8,11-12,18H,5-6,9-10H2,1-2H3,(H,19,20)
InChIKeyPVVWAYJLEJOPBE-UHFFFAOYSA-N
XLogP3.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclopropylamino)-3-(2-fluorophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 79653844
3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79654341
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653898
methyl 3-(2-methoxyphenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate
CID 79635299
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 102925791
3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79635019
3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79634839
3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653952
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653721
1-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylcyclohexane-1-carboxamide
CID 79635325
3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79634675
3-(2-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide
CID 79635712

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid (CID 79633596) is 3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid is CC(C)NC1(C(=O)O)CCCC(Sc2ccccc2F)C1.
What is the InChIKey of 3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The InChIKey is PVVWAYJLEJOPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c1-11(2)18-16(15(19)20)9-5-6-12(10-16)21-14-8-4-3-7-13(14)17/h3-4,7-8,11-12,18H,5-6,9-10H2,1-2H3,(H,19,20).
What are the key properties of 3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid has a molecular weight of 311.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79633596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).