4-(2-cyclopentylsulfanylethyl)benzoic acid

C14H18O2S — CID 67025898

IUPAC4-(2-cyclopentylsulfanylethyl)benzoic acid
SMILESO=C(O)c1ccc(CCSC2CCCC2)cc1
InChIInChI=1S/C14H18O2S/c15-14(16)12-7-5-11(6-8-12)9-10-17-13-3-1-2-4-13/h5-8,13H,1-4,9-10H2,(H,15,16)
InChIKeyKWKYBQKKXNAJFZ-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.60
Rot. Bonds5

About 4-(2-cyclopentylsulfanylethyl)benzoic acid

4-(2-cyclopentylsulfanylethyl)benzoic acid (PubChem CID 67025898) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 4-(2-cyclopentylsulfanylethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-cyclopentylsulfanylethyl)benzoic acid
PubChem CID67025898
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name4-(2-cyclopentylsulfanylethyl)benzoic acid
SMILESO=C(O)c1ccc(CCSC2CCCC2)cc1
InChIInChI=1S/C14H18O2S/c15-14(16)12-7-5-11(6-8-12)9-10-17-13-3-1-2-4-13/h5-8,13H,1-4,9-10H2,(H,15,16)
InChIKeyKWKYBQKKXNAJFZ-UHFFFAOYSA-N
XLogP3.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115753
4-[5-(2-cyclobutylsulfanylethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid
CID 178125441
3-(cyclohexylsulfanylmethyl)benzoic acid
CID 28914135
1-cyclohexylsulfanyl-4-phenylbutan-2-one
CID 65139379
N-(2-cyclopentylsulfanylethyl)-4-phenylbenzamide
CID 100669575
4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119183051
4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
4-[2-(azepan-4-ylsulfanyl)ethyl]phenol
CID 115070669
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
N-(2-cyclopentylsulfanylethyl)-2-(4-phenylphenyl)acetamide
CID 100517797
3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid
CID 63115742
3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid
CID 102670326

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentylsulfanylethyl)benzoic acid?
The IUPAC name of 4-(2-cyclopentylsulfanylethyl)benzoic acid (CID 67025898) is 4-(2-cyclopentylsulfanylethyl)benzoic acid.
What is the SMILES notation for 4-(2-cyclopentylsulfanylethyl)benzoic acid?
The canonical SMILES for 4-(2-cyclopentylsulfanylethyl)benzoic acid is O=C(O)c1ccc(CCSC2CCCC2)cc1.
What is the InChIKey of 4-(2-cyclopentylsulfanylethyl)benzoic acid?
The InChIKey is KWKYBQKKXNAJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c15-14(16)12-7-5-11(6-8-12)9-10-17-13-3-1-2-4-13/h5-8,13H,1-4,9-10H2,(H,15,16).
What are the key properties of 4-(2-cyclopentylsulfanylethyl)benzoic acid?
4-(2-cyclopentylsulfanylethyl)benzoic acid has a molecular weight of 250.36 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentylsulfanylethyl)benzoic acid is sourced from PubChem (CID 67025898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).