1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone

C14H18O3S — CID 106495061

IUPAC1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CSCC2CCCO2)c1
InChIInChI=1S/C14H18O3S/c1-10(15)11-4-5-14(16)12(7-11)8-18-9-13-3-2-6-17-13/h4-5,7,13,16H,2-3,6,8-9H2,1H3
InChIKeyGJEDNQSZVINPSF-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.01
Rot. Bonds5

About 1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone

1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone (PubChem CID 106495061) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone
PubChem CID106495061
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CSCC2CCCO2)c1
InChIInChI=1S/C14H18O3S/c1-10(15)11-4-5-14(16)12(7-11)8-18-9-13-3-2-6-17-13/h4-5,7,13,16H,2-3,6,8-9H2,1H3
InChIKeyGJEDNQSZVINPSF-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone
CID 107752504
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495051
2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]oxolane
CID 112815253
1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495101
(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
methyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107777644
3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid
CID 106496405
1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone
CID 106494659
1-[5-(oxolan-2-ylmethylsulfanyl)furan-2-yl]ethanone
CID 106494662
1-[3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]phenyl]ethanone
CID 61432381
1-[3-(oxolan-2-ylmethoxy)phenyl]ethanone
CID 24697722
1-(4-fluorophenyl)-3-(oxolan-2-ylmethylsulfanyl)propan-2-one
CID 106495067

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone?
The IUPAC name of 1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone (CID 106495061) is 1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone is CC(=O)c1ccc(O)c(CSCC2CCCO2)c1.
What is the InChIKey of 1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone?
The InChIKey is GJEDNQSZVINPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-10(15)11-4-5-14(16)12(7-11)8-18-9-13-3-2-6-17-13/h4-5,7,13,16H,2-3,6,8-9H2,1H3.
What are the key properties of 1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone?
1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone has a molecular weight of 266.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone is sourced from PubChem (CID 106495061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).