1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone

C14H18O2S — CID 55178866

IUPAC1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CSC2CCCC2)c1
InChIInChI=1S/C14H18O2S/c1-10(15)11-6-7-14(16)12(8-11)9-17-13-4-2-3-5-13/h6-8,13,16H,2-5,9H2,1H3
InChIKeyXGQQPRHAOAJYJP-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.77
Rot. Bonds4

About 1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone

1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone (PubChem CID 55178866) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone
PubChem CID55178866
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CSC2CCCC2)c1
InChIInChI=1S/C14H18O2S/c1-10(15)11-6-7-14(16)12(8-11)9-17-13-4-2-3-5-13/h6-8,13,16H,2-5,9H2,1H3
InChIKeyXGQQPRHAOAJYJP-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone
CID 106495061
3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid
CID 63115742
1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone
CID 107752504
3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid
CID 102670326
4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid
CID 55179254
1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone
CID 79327422
1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone
CID 107752707
1-[3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone
CID 64521986
3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62883081
1-[4-hydroxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone
CID 43788700
1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone
CID 43788355
1-(4-cyclohexyl-3-hydroxyphenyl)ethanone
CID 53423517

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone?
The IUPAC name of 1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone (CID 55178866) is 1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone is CC(=O)c1ccc(O)c(CSC2CCCC2)c1.
What is the InChIKey of 1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone?
The InChIKey is XGQQPRHAOAJYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-10(15)11-6-7-14(16)12(8-11)9-17-13-4-2-3-5-13/h6-8,13,16H,2-5,9H2,1H3.
What are the key properties of 1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone?
1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone has a molecular weight of 250.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone is sourced from PubChem (CID 55178866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).