1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone

C11H14O3S2 — CID 64662700

IUPAC1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cccc(SCCS(C)(=O)=O)c1
InChIInChI=1S/C11H14O3S2/c1-9(12)10-4-3-5-11(8-10)15-6-7-16(2,13)14/h3-5,8H,6-7H2,1-2H3
InChIKeyNITSSVDHKUAFKX-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.03
Rot. Bonds5

About 1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone

1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone (PubChem CID 64662700) has the molecular formula C11H14O3S2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
PubChem CID64662700
Molecular FormulaC11H14O3S2
Molecular Weight258.36 g/mol
Exact Mass258.04
IUPAC Name1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cccc(SCCS(C)(=O)=O)c1
InChIInChI=1S/C11H14O3S2/c1-9(12)10-4-3-5-11(8-10)15-6-7-16(2,13)14/h3-5,8H,6-7H2,1-2H3
InChIKeyNITSSVDHKUAFKX-UHFFFAOYSA-N
XLogP2.03
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
CID 63658480
1-(3-butylsulfanylphenyl)ethanone
CID 64663308
1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone
CID 81114648
1-(3-dodecylsulfanylphenyl)ethanone
CID 134942780
methyl 4-(3-acetylphenyl)sulfanylbutanoate
CID 64661097
4-(3-acetylphenyl)sulfanylbutanenitrile
CID 64661502
1-[3-(2-methylsulfonylethoxy)phenyl]ethanone
CID 60917043
4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 60917284
2-(3-acetylphenyl)sulfanyl-N-methylacetamide
CID 64660516
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone
CID 64661289
1-(3-but-2-ynylsulfanylphenyl)ethanone
CID 64661103
3-(3-ethylsulfonylpropylsulfanyl)benzoic acid
CID 65094320

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone (CID 64662700) is 1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone is CC(=O)c1cccc(SCCS(C)(=O)=O)c1.
What is the InChIKey of 1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone?
The InChIKey is NITSSVDHKUAFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S2/c1-9(12)10-4-3-5-11(8-10)15-6-7-16(2,13)14/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone?
1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone has a molecular weight of 258.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 64662700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).