3-[4-(4-chlorophenyl)sulfanyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid

C21H21ClF2O2S — CID 11165788

IUPAC3-[4-(4-chlorophenyl)sulfanyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(Sc2ccc(Cl)cc2)(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H21ClF2O2S/c22-15-2-5-17(6-3-15)27-21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)
InChIKeyTVMRSFUCFAMWON-UHFFFAOYSA-N
MW410.91 g/mol
LogP6.66
Rot. Bonds6

About 3-[4-(4-chlorophenyl)sulfanyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid

3-[4-(4-chlorophenyl)sulfanyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid (PubChem CID 11165788) has the molecular formula C21H21ClF2O2S and a molecular weight of 410.91 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfanyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)sulfanyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid
PubChem CID11165788
Molecular FormulaC21H21ClF2O2S
Molecular Weight410.91 g/mol
Exact Mass410.09
IUPAC Name3-[4-(4-chlorophenyl)sulfanyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(Sc2ccc(Cl)cc2)(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H21ClF2O2S/c22-15-2-5-17(6-3-15)27-21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)
InChIKeyTVMRSFUCFAMWON-UHFFFAOYSA-N
XLogP6.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.91
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[4-(4-chlorophenyl)sulfanyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)sulfanyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-(4-chlorophenyl)sulfanyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid (CID 11165788) is 3-[4-(4-chlorophenyl)sulfanyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-(4-chlorophenyl)sulfanyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-(4-chlorophenyl)sulfanyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid is O=C(O)CCC1CCC(Sc2ccc(Cl)cc2)(c2cc(F)ccc2F)CC1.
What is the InChIKey of 3-[4-(4-chlorophenyl)sulfanyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid?
The InChIKey is TVMRSFUCFAMWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2O2S/c22-15-2-5-17(6-3-15)27-21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26).
What are the key properties of 3-[4-(4-chlorophenyl)sulfanyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid?
3-[4-(4-chlorophenyl)sulfanyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid has a molecular weight of 410.91 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)sulfanyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid is sourced from PubChem (CID 11165788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).