4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic acid

C14H16F2O2S — CID 114223642

IUPAC4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SCC2CCCC(F)(F)C2)cc1
InChIInChI=1S/C14H16F2O2S/c15-14(16)7-1-2-10(8-14)9-19-12-5-3-11(4-6-12)13(17)18/h3-6,10H,1-2,7-9H2,(H,17,18)
InChIKeyJUNJZVCMSSCXIQ-UHFFFAOYSA-N
MW286.34 g/mol
LogP4.30
Rot. Bonds4

About 4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic acid

4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic acid (PubChem CID 114223642) has the molecular formula C14H16F2O2S and a molecular weight of 286.34 g/mol. Its IUPAC name is 4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic acid
PubChem CID114223642
Molecular FormulaC14H16F2O2S
Molecular Weight286.34 g/mol
Exact Mass286.08
IUPAC Name4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SCC2CCCC(F)(F)C2)cc1
InChIInChI=1S/C14H16F2O2S/c15-14(16)7-1-2-10(8-14)9-19-12-5-3-11(4-6-12)13(17)18/h3-6,10H,1-2,7-9H2,(H,17,18)
InChIKeyJUNJZVCMSSCXIQ-UHFFFAOYSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic 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

Salirasib
CID 5469318
(o-Carboxyphenylthio)acetic acid
CID 8660
2-(Methylthio)benzoic acid
CID 19498
4-(Methylthio)benzoic acid
CID 83230
3-(Methylthio)benzoic Acid
CID 220329
Benzoic acid, 4-(phenylsulfonyl)-
CID 79322
2-(Benzylsulfanyl)benzoic acid
CID 264182
2-(Phenylthio)benzoic acid
CID 15210
4-(Ethylthio)benzoic acid
CID 83231
4-(Phenylthio)benzoic acid
CID 238598
3-(Trifluoromethylthio)benzoic acid
CID 688330
3-((1-Carboxy-4-mercaptobutyl)thio)benzoic acid
CID 11666386

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic acid (CID 114223642) is 4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic acid is O=C(O)c1ccc(SCC2CCCC(F)(F)C2)cc1.
What is the InChIKey of 4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic acid?
The InChIKey is JUNJZVCMSSCXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2S/c15-14(16)7-1-2-10(8-14)9-19-12-5-3-11(4-6-12)13(17)18/h3-6,10H,1-2,7-9H2,(H,17,18).
What are the key properties of 4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic acid?
4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic acid has a molecular weight of 286.34 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 114223642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).