3-but-2-enylsulfonylpropylbenzene

C13H18O2S — CID 76865479

IUPAC3-but-2-enylsulfonylpropylbenzene
SMILESCC=CCS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C13H18O2S/c1-2-3-11-16(14,15)12-7-10-13-8-5-4-6-9-13/h2-6,8-9H,7,10-12H2,1H3
InChIKeyJVWADOBUOKDDOM-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.61
Rot. Bonds6

About 3-but-2-enylsulfonylpropylbenzene

3-but-2-enylsulfonylpropylbenzene (PubChem CID 76865479) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 3-but-2-enylsulfonylpropylbenzene.

Molecular Properties

Compound Name3-but-2-enylsulfonylpropylbenzene
PubChem CID76865479
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name3-but-2-enylsulfonylpropylbenzene
SMILESCC=CCS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C13H18O2S/c1-2-3-11-16(14,15)12-7-10-13-8-5-4-6-9-13/h2-6,8-9H,7,10-12H2,1H3
InChIKeyJVWADOBUOKDDOM-UHFFFAOYSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-but-2-enylsulfonylpropylbenzene 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

[(Z)-but-2-enyl]sulfonylmethylbenzene
CID 13353863
4-(4-phenylbutylsulfonyl)butylbenzene
CID 70468291
3-phenylpropylsulfonylmethanesulfonamide
CID 14460415
2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol
CID 111435451
3-(2-ethoxyethylsulfonyl)propylbenzene
CID 78832413
1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene
CID 52541496
pent-3-enylbenzene
CID 519421
[(E)-oct-6-enyl]benzene;prop-1-ene
CID 142802377
15-phenylpentadecanoic acid
CID 2737151
4-(3-phenylpropylsulfonylmethyl)benzonitrile
CID 82178242
3-(3-phenylpropylsulfonylmethyl)pentanedioic acid
CID 151959580
3-ethylsulfonyl-N-(2-phenylethyl)propan-1-amine
CID 65094242

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enylsulfonylpropylbenzene?
The IUPAC name of 3-but-2-enylsulfonylpropylbenzene (CID 76865479) is 3-but-2-enylsulfonylpropylbenzene.
What is the SMILES notation for 3-but-2-enylsulfonylpropylbenzene?
The canonical SMILES for 3-but-2-enylsulfonylpropylbenzene is CC=CCS(=O)(=O)CCCc1ccccc1.
What is the InChIKey of 3-but-2-enylsulfonylpropylbenzene?
The InChIKey is JVWADOBUOKDDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-2-3-11-16(14,15)12-7-10-13-8-5-4-6-9-13/h2-6,8-9H,7,10-12H2,1H3.
What are the key properties of 3-but-2-enylsulfonylpropylbenzene?
3-but-2-enylsulfonylpropylbenzene has a molecular weight of 238.35 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enylsulfonylpropylbenzene is sourced from PubChem (CID 76865479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).