4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutanoic acid

C11H17F3O2S — CID 63100018

IUPAC4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutanoic acid
SMILESCC1CCCC(SC(CC(=O)O)C(F)(F)F)C1
InChIInChI=1S/C11H17F3O2S/c1-7-3-2-4-8(5-7)17-9(6-10(15)16)11(12,13)14/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyOGHAVWALRRHZGU-UHFFFAOYSA-N
MW270.32 g/mol
LogP3.70
Rot. Bonds4

About 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutanoic acid

4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutanoic acid (PubChem CID 63100018) has the molecular formula C11H17F3O2S and a molecular weight of 270.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutanoic acid
PubChem CID63100018
Molecular FormulaC11H17F3O2S
Molecular Weight270.32 g/mol
Exact Mass270.09
IUPAC Name4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutanoic acid
SMILESCC1CCCC(SC(CC(=O)O)C(F)(F)F)C1
InChIInChI=1S/C11H17F3O2S/c1-7-3-2-4-8(5-7)17-9(6-10(15)16)11(12,13)14/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyOGHAVWALRRHZGU-UHFFFAOYSA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutanoic 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

3-cyclohexylsulfanyl-4,4,4-trifluorobutanoic acid
CID 63098437
methyl 3-(3-methylcyclohexyl)sulfanylbutanoate
CID 62722596
1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane
CID 130891059
3-cyclohexyl-4,4,4-trifluorobutanoic acid
CID 63155372
2-[(3-methylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257797
3-amino-3-cyclopropyl-2-(3-methylcyclohexyl)sulfanylpropan-1-ol
CID 114370454
3-(3-methylcyclohexyl)sulfanylpropanamide
CID 62721555
1-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylic acid
CID 115000251
3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic acid
CID 104575942
3-[cycloheptyl(methyl)amino]-4,4,4-trifluorobutanoic acid
CID 63069162
2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid
CID 55111510
2-ethoxy-4-(3-methylcyclohexyl)sulfanylbutanoic acid
CID 55180912

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutanoic acid (CID 63100018) is 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutanoic acid is CC1CCCC(SC(CC(=O)O)C(F)(F)F)C1.
What is the InChIKey of 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutanoic acid?
The InChIKey is OGHAVWALRRHZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O2S/c1-7-3-2-4-8(5-7)17-9(6-10(15)16)11(12,13)14/h7-9H,2-6H2,1H3,(H,15,16).
What are the key properties of 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutanoic acid?
4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutanoic acid has a molecular weight of 270.32 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutanoic acid is sourced from PubChem (CID 63100018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).