4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid

C13H15FO2S — CID 55179254

IUPAC4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(CSC2CCCC2)c(F)c1
InChIInChI=1S/C13H15FO2S/c14-12-7-9(13(15)16)5-6-10(12)8-17-11-3-1-2-4-11/h5-7,11H,1-4,8H2,(H,15,16)
InChIKeyYEQLPSIRSAQRDP-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.70
Rot. Bonds4

About 4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid

4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid (PubChem CID 55179254) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid
PubChem CID55179254
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(CSC2CCCC2)c(F)c1
InChIInChI=1S/C13H15FO2S/c14-12-7-9(13(15)16)5-6-10(12)8-17-11-3-1-2-4-11/h5-7,11H,1-4,8H2,(H,15,16)
InChIKeyYEQLPSIRSAQRDP-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 ≤ 500254.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid
CID 63115742
3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid
CID 102670326
4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76982852
3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid
CID 76996103
3-(cyclohexylsulfanylmethyl)benzoic acid
CID 28914135
4-(cyclohexylmethoxymethyl)-3-fluorobenzoic acid
CID 63075026
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
3-fluoro-4-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
CID 71089344
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid
CID 63073948
1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone
CID 55178866
4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid?
The IUPAC name of 4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid (CID 55179254) is 4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid is O=C(O)c1ccc(CSC2CCCC2)c(F)c1.
What is the InChIKey of 4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid?
The InChIKey is YEQLPSIRSAQRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c14-12-7-9(13(15)16)5-6-10(12)8-17-11-3-1-2-4-11/h5-7,11H,1-4,8H2,(H,15,16).
What are the key properties of 4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid?
4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid has a molecular weight of 254.33 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-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid is sourced from PubChem (CID 55179254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).