1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid

C13H15FO2S — CID 66070175

IUPAC1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Sc2cccc(F)c2)CCCCC1
InChIInChI=1S/C13H15FO2S/c14-10-5-4-6-11(9-10)17-13(12(15)16)7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,15,16)
InChIKeyVFFDXJLFMJHBSF-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.71
Rot. Bonds3

About 1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid

1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid (PubChem CID 66070175) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid
PubChem CID66070175
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Sc2cccc(F)c2)CCCCC1
InChIInChI=1S/C13H15FO2S/c14-10-5-4-6-11(9-10)17-13(12(15)16)7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,15,16)
InChIKeyVFFDXJLFMJHBSF-UHFFFAOYSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid
CID 66073076
2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
CID 66072654
1-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 61343846
1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid
CID 66144703
2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid
CID 65142377
1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 61344749
2-(3-fluorophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile
CID 66070791
3-(3-chlorophenyl)sulfanyloxetane-3-carboxylic acid
CID 117035195
1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 116855414
1-(3-fluorophenyl)-3-[[1-(hydroxymethyl)cyclohexyl]methyl]urea
CID 115683138
2-(3-fluorophenyl)spiro[3.5]nonane-2-carboxylic acid
CID 65006564
1-(3-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid
CID 66148061

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid (CID 66070175) is 1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid is O=C(O)C1(Sc2cccc(F)c2)CCCCC1.
What is the InChIKey of 1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid?
The InChIKey is VFFDXJLFMJHBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c14-10-5-4-6-11(9-10)17-13(12(15)16)7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,15,16).
What are the key properties of 1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid?
1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 66070175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).