1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone

C16H14O3S2 — CID 174717527

IUPAC1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone
SMILESCC(=O)c1cccc(SOSc2cccc(C(C)=O)c2)c1
InChIInChI=1S/C16H14O3S2/c1-11(17)13-5-3-7-15(9-13)20-19-21-16-8-4-6-14(10-16)12(2)18/h3-10H,1-2H3
InChIKeyLUXRLIUXWAXNFR-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.82
Rot. Bonds6

About 1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone

1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone (PubChem CID 174717527) has the molecular formula C16H14O3S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone
PubChem CID174717527
Molecular FormulaC16H14O3S2
Molecular Weight318.42 g/mol
Exact Mass318.04
IUPAC Name1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone
SMILESCC(=O)c1cccc(SOSc2cccc(C(C)=O)c2)c1
InChIInChI=1S/C16H14O3S2/c1-11(17)13-5-3-7-15(9-13)20-19-21-16-8-4-6-14(10-16)12(2)18/h3-10H,1-2H3
InChIKeyLUXRLIUXWAXNFR-UHFFFAOYSA-N
XLogP4.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butylsulfanylphenyl)ethanone
CID 64663308
methyl 2-(3-acetylphenyl)sulfanyl-3-methoxyprop-2-enoate
CID 54538284
2-(3-acetylphenyl)sulfanyl-N-methylacetamide
CID 64660516
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone
CID 64661289
1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone
CID 81114648
1-(3-but-2-ynylsulfanylphenyl)ethanone
CID 64661103
methyl 4-(3-acetylphenyl)sulfanylbutanoate
CID 64661097
1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
CID 64662700
1-(3-dodecylsulfanylphenyl)ethanone
CID 134942780
1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone
CID 114934300
1-(3-hydroperoxyphenyl)ethanone
CID 21289599
methyl 3-acetylbenzoate
CID 15094405

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone?
The IUPAC name of 1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone (CID 174717527) is 1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone.
What is the SMILES notation for 1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone?
The canonical SMILES for 1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone is CC(=O)c1cccc(SOSc2cccc(C(C)=O)c2)c1.
What is the InChIKey of 1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone?
The InChIKey is LUXRLIUXWAXNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S2/c1-11(17)13-5-3-7-15(9-13)20-19-21-16-8-4-6-14(10-16)12(2)18/h3-10H,1-2H3.
What are the key properties of 1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone?
1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone has a molecular weight of 318.42 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone is sourced from PubChem (CID 174717527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).