1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone

C11H14O3S2 — CID 63658480

IUPAC1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(SCCS(C)(=O)=O)cc1
InChIInChI=1S/C11H14O3S2/c1-9(12)10-3-5-11(6-4-10)15-7-8-16(2,13)14/h3-6H,7-8H2,1-2H3
InChIKeyJKZIDXUTZRLHAL-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.03
Rot. Bonds5

About 1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone

1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone (PubChem CID 63658480) has the molecular formula C11H14O3S2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
PubChem CID63658480
Molecular FormulaC11H14O3S2
Molecular Weight258.36 g/mol
Exact Mass258.04
IUPAC Name1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(SCCS(C)(=O)=O)cc1
InChIInChI=1S/C11H14O3S2/c1-9(12)10-3-5-11(6-4-10)15-7-8-16(2,13)14/h3-6H,7-8H2,1-2H3
InChIKeyJKZIDXUTZRLHAL-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

4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 60917284
1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
CID 64662700
1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone
CID 65096933
methyl 3-(4-acetylphenyl)sulfanylpropanoate
CID 43408294
4-(2-methylsulfonylethylsulfanyl)benzonitrile
CID 55027974
4-(3-methylsulfonylpropylsulfanyl)phenol
CID 63192332
4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid
CID 106721836
2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 107282695
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]benzenesulfonamide
CID 8801384
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
2-methyl-N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 63806927

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone (CID 63658480) is 1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone is CC(=O)c1ccc(SCCS(C)(=O)=O)cc1.
What is the InChIKey of 1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone?
The InChIKey is JKZIDXUTZRLHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S2/c1-9(12)10-3-5-11(6-4-10)15-7-8-16(2,13)14/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone?
1-[4-(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-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 63658480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).