3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid

C13H15FO2S — CID 63115742

IUPAC3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CSC2CCCC2)c1
InChIInChI=1S/C13H15FO2S/c14-12-6-5-9(13(15)16)7-10(12)8-17-11-3-1-2-4-11/h5-7,11H,1-4,8H2,(H,15,16)
InChIKeyUXENKMZXHYKHDJ-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.70
Rot. Bonds4

About 3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid

3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid (PubChem CID 63115742) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid
PubChem CID63115742
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CSC2CCCC2)c1
InChIInChI=1S/C13H15FO2S/c14-12-6-5-9(13(15)16)7-10(12)8-17-11-3-1-2-4-11/h5-7,11H,1-4,8H2,(H,15,16)
InChIKeyUXENKMZXHYKHDJ-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

4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid
CID 55179254
3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid
CID 102670326
3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
CID 107452338
3-(cyclohexylsulfanylmethyl)benzoic acid
CID 28914135
3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid
CID 107452024
1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone
CID 55178866
4-fluoro-3-(oxetan-3-ylsulfanylmethyl)benzohydrazide
CID 107459218
3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
CID 107453171
4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
1-(5-bromo-2-fluorophenyl)-3-cyclohexylsulfanylpropan-2-one
CID 65139930
3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid
CID 76996103
4-fluoro-3-[[(2-methylcyclopentyl)methylamino]methyl]benzoic acid
CID 107453491

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid (CID 63115742) is 3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(CSC2CCCC2)c1.
What is the InChIKey of 3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid?
The InChIKey is UXENKMZXHYKHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c14-12-6-5-9(13(15)16)7-10(12)8-17-11-3-1-2-4-11/h5-7,11H,1-4,8H2,(H,15,16).
What are the key properties of 3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid?
3-(cyclopentylsulfanylmethyl)-4-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 3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid is sourced from PubChem (CID 63115742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).