1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene

C13H18O2S2 — CID 15156181

IUPAC1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene
SMILESCC/C(=C\CS(=O)(=O)c1ccc(C)cc1)SC
InChIInChI=1S/C13H18O2S2/c1-4-12(16-3)9-10-17(14,15)13-7-5-11(2)6-8-13/h5-9H,4,10H2,1-3H3/b12-9+
InChIKeyHVOAEZQETSAAPL-FMIVXFBMSA-N
MW270.42 g/mol
LogP3.43
Rot. Bonds5

About 1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene

1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene (PubChem CID 15156181) has the molecular formula C13H18O2S2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene
PubChem CID15156181
Molecular FormulaC13H18O2S2
Molecular Weight270.42 g/mol
Exact Mass270.07
IUPAC Name1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene
SMILESCC/C(=C\CS(=O)(=O)c1ccc(C)cc1)SC
InChIInChI=1S/C13H18O2S2/c1-4-12(16-3)9-10-17(14,15)13-7-5-11(2)6-8-13/h5-9H,4,10H2,1-3H3/b12-9+
InChIKeyHVOAEZQETSAAPL-FMIVXFBMSA-N
XLogP3.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene 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

2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid
CID 122231634
1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 12572204
(Z)-N,N-diethyl-2-fluoro-4-(4-methylphenyl)sulfonylbut-2-en-1-amine
CID 102177219
1-[(Z)-3-deuterio-3-methylsulfanylprop-2-enyl]sulfonyl-4-methylbenzene
CID 10105846
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene
CID 134900740
(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one
CID 134857107
(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid
CID 115043674
(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid
CID 115047345
ethane;(4-methylphenyl)sulfonylmethylazanium
CID 145005108
1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene
CID 5322192

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene (CID 15156181) is 1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene is CC/C(=C\CS(=O)(=O)c1ccc(C)cc1)SC.
What is the InChIKey of 1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene?
The InChIKey is HVOAEZQETSAAPL-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H18O2S2/c1-4-12(16-3)9-10-17(14,15)13-7-5-11(2)6-8-13/h5-9H,4,10H2,1-3H3/b12-9+.
What are the key properties of 1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene?
1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene has a molecular weight of 270.42 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene is sourced from PubChem (CID 15156181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).