1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone

C13H18O3S2 — CID 65096933

IUPAC1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone
SMILESCCS(=O)(=O)CCCSc1ccc(C(C)=O)cc1
InChIInChI=1S/C13H18O3S2/c1-3-18(15,16)10-4-9-17-13-7-5-12(6-8-13)11(2)14/h5-8H,3-4,9-10H2,1-2H3
InChIKeyJPJDAHJHYJPMKA-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.81
Rot. Bonds7

About 1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone

1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone (PubChem CID 65096933) has the molecular formula C13H18O3S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone
PubChem CID65096933
Molecular FormulaC13H18O3S2
Molecular Weight286.42 g/mol
Exact Mass286.07
IUPAC Name1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone
SMILESCCS(=O)(=O)CCCSc1ccc(C(C)=O)cc1
InChIInChI=1S/C13H18O3S2/c1-3-18(15,16)10-4-9-17-13-7-5-12(6-8-13)11(2)14/h5-8H,3-4,9-10H2,1-2H3
InChIKeyJPJDAHJHYJPMKA-UHFFFAOYSA-N
XLogP2.81
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
CID 63658480
[4-(3-ethylsulfonylpropylsulfanyl)phenyl]methanol
CID 113372007
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
3-(3-ethylsulfonylpropylsulfanyl)benzoic acid
CID 65094320
methyl 3-(4-acetylphenyl)sulfanylpropanoate
CID 43408294
1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone
CID 82925078
4-(3-methylsulfonylpropylsulfanyl)phenol
CID 63192332
2-chloro-4-(3-ethylsulfonylpropylsulfanyl)aniline
CID 79149286
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
N-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 41272367
4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 60917284
4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]benzenesulfonamide
CID 8801384

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone (CID 65096933) is 1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone is CCS(=O)(=O)CCCSc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone?
The InChIKey is JPJDAHJHYJPMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S2/c1-3-18(15,16)10-4-9-17-13-7-5-12(6-8-13)11(2)14/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone?
1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone has a molecular weight of 286.42 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 65096933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).