1-(4-sulfanyloxyphenyl)ethanone

C8H8O2S — CID 87171019

IUPAC1-(4-sulfanyloxyphenyl)ethanone
SMILESCC(=O)c1ccc(OS)cc1
InChIInChI=1S/C8H8O2S/c1-6(9)7-2-4-8(10-11)5-3-7/h2-5,11H,1H3
InChIKeyWJUQBPCPTOYEEH-UHFFFAOYSA-N
MW168.22 g/mol
LogP2.11
Rot. Bonds2

About 1-(4-sulfanyloxyphenyl)ethanone

1-(4-sulfanyloxyphenyl)ethanone (PubChem CID 87171019) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is 1-(4-sulfanyloxyphenyl)ethanone.

Molecular Properties

Compound Name1-(4-sulfanyloxyphenyl)ethanone
PubChem CID87171019
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC Name1-(4-sulfanyloxyphenyl)ethanone
SMILESCC(=O)c1ccc(OS)cc1
InChIInChI=1S/C8H8O2S/c1-6(9)7-2-4-8(10-11)5-3-7/h2-5,11H,1H3
InChIKeyWJUQBPCPTOYEEH-UHFFFAOYSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-[(4-acetylphenoxy)-dimethylsilyl]oxyphenyl]ethanone
CID 91742154
4-(4-acetylphenoxy)benzoic acid
CID 60723234
1-[4-[2-[(4-acetylphenoxy)methoxy]ethoxy]phenyl]ethanone
CID 20752101
(4-acetylphenyl) carbamate;ethane
CID 163253714
1-(4-ethenoxyphenyl)ethanone
CID 14448263
1-[4-(iodomethoxy)phenyl]ethanone
CID 118233287
[4-(4-acetylphenoxy)phenyl] acetate
CID 86194882
1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone
CID 143560267
acetic acid;1-(4-sulfanylphenyl)ethanone
CID 21280613
1-[4-(4-acetylphenyl)tellanylphenyl]ethanone
CID 15685304

Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfanyloxyphenyl)ethanone?
The IUPAC name of 1-(4-sulfanyloxyphenyl)ethanone (CID 87171019) is 1-(4-sulfanyloxyphenyl)ethanone.
What is the SMILES notation for 1-(4-sulfanyloxyphenyl)ethanone?
The canonical SMILES for 1-(4-sulfanyloxyphenyl)ethanone is CC(=O)c1ccc(OS)cc1.
What is the InChIKey of 1-(4-sulfanyloxyphenyl)ethanone?
The InChIKey is WJUQBPCPTOYEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S/c1-6(9)7-2-4-8(10-11)5-3-7/h2-5,11H,1H3.
What are the key properties of 1-(4-sulfanyloxyphenyl)ethanone?
1-(4-sulfanyloxyphenyl)ethanone has a molecular weight of 168.22 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfanyloxyphenyl)ethanone is sourced from PubChem (CID 87171019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).