1-(3-fluorophenyl)sulfanyl-2-methylcyclopentane-1-carboxylic acid

C13H15FO2S — CID 79679064

IUPAC1-(3-fluorophenyl)sulfanyl-2-methylcyclopentane-1-carboxylic acid
SMILESCC1CCCC1(Sc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H15FO2S/c1-9-4-3-7-13(9,12(15)16)17-11-6-2-5-10(14)8-11/h2,5-6,8-9H,3-4,7H2,1H3,(H,15,16)
InChIKeyHYGCRJSOLOMRMZ-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.56
Rot. Bonds3

About 1-(3-fluorophenyl)sulfanyl-2-methylcyclopentane-1-carboxylic acid

1-(3-fluorophenyl)sulfanyl-2-methylcyclopentane-1-carboxylic acid (PubChem CID 79679064) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfanyl-2-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfanyl-2-methylcyclopentane-1-carboxylic acid
PubChem CID79679064
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name1-(3-fluorophenyl)sulfanyl-2-methylcyclopentane-1-carboxylic acid
SMILESCC1CCCC1(Sc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H15FO2S/c1-9-4-3-7-13(9,12(15)16)17-11-6-2-5-10(14)8-11/h2,5-6,8-9H,3-4,7H2,1H3,(H,15,16)
InChIKeyHYGCRJSOLOMRMZ-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Cyclopentanecarboxylic acid, 1-(phenylthio)-
CID 3044621
2-[2-Fluoro-4-(2-oxocyclopentyl)sulfanylphenyl]propanoic acid
CID 60155354
2-[4-(Cyclopentylthio)-2-fluoro-phenyl]propionic acid
CID 60155356
3-(4-Fluorophenyl)-3-phenylmercapto-propionic acid
CID 10423574
1-[(4-Methylphenyl)sulfanyl]cyclopentane-1-carboxylic acid
CID 61344748
2-Phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 135039403
2-Acetylthiomethyl-3-(4-fluorophenyl)butanoic acid
CID 10423257
2-(4-Fluorophenyl)sulfanyloctanoic acid
CID 18416757
2-(Acetylsulfanylmethyl)-3-(2-fluorophenyl)butanoic acid
CID 18980760
2-Acetylsulfanyl-3-(4-fluorophenyl)butanoic acid
CID 18980768
1-(4-Fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 43519379
3-(2-Fluorophenyl)-3-phenylmercapto-propionic acid
CID 54386794

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfanyl-2-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-fluorophenyl)sulfanyl-2-methylcyclopentane-1-carboxylic acid (CID 79679064) is 1-(3-fluorophenyl)sulfanyl-2-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluorophenyl)sulfanyl-2-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluorophenyl)sulfanyl-2-methylcyclopentane-1-carboxylic acid is CC1CCCC1(Sc1cccc(F)c1)C(=O)O.
What is the InChIKey of 1-(3-fluorophenyl)sulfanyl-2-methylcyclopentane-1-carboxylic acid?
The InChIKey is HYGCRJSOLOMRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c1-9-4-3-7-13(9,12(15)16)17-11-6-2-5-10(14)8-11/h2,5-6,8-9H,3-4,7H2,1H3,(H,15,16).
What are the key properties of 1-(3-fluorophenyl)sulfanyl-2-methylcyclopentane-1-carboxylic acid?
1-(3-fluorophenyl)sulfanyl-2-methylcyclopentane-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfanyl-2-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 79679064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).