1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene

C12H14O2S — CID 85299579

IUPAC1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene
SMILESC=CC(C)=CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O2S/c1-4-10(2)9-15(13,14)12-7-5-11(3)6-8-12/h4-9H,1H2,2-3H3
InChIKeyDQVOGVUUGUJMMD-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.86
Rot. Bonds3

About 1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene

1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene (PubChem CID 85299579) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene
PubChem CID85299579
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene
SMILESC=CC(C)=CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O2S/c1-4-10(2)9-15(13,14)12-7-5-11(3)6-8-12/h4-9H,1H2,2-3H3
InChIKeyDQVOGVUUGUJMMD-UHFFFAOYSA-N
XLogP2.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene
CID 586997
2-methyl-3-(4-methylphenyl)sulfonylprop-2-en-1-ol
CID 14296310
1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene
CID 15695750
1-methyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]benzene
CID 102129637
1-N',1-N'-dimethyl-2-(4-methylphenyl)sulfonylethene-1,1-diamine
CID 70609984
1-[(E)-2-fluoroethenyl]sulfonyl-4-methylbenzene
CID 13418310
1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene
CID 10570649
1-[(E)-2-chloro-2-(4-chlorophenyl)ethenyl]sulfonyl-4-methylbenzene
CID 141461209
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
(E)-N-methyl-2-(4-methylphenyl)sulfonyl-1-phenylethenamine
CID 24972823
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
2-(4-methylphenyl)sulfonylethenone
CID 54505790

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene?
The IUPAC name of 1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene (CID 85299579) is 1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene.
What is the SMILES notation for 1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene?
The canonical SMILES for 1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene is C=CC(C)=CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene?
The InChIKey is DQVOGVUUGUJMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-4-10(2)9-15(13,14)12-7-5-11(3)6-8-12/h4-9H,1H2,2-3H3.
What are the key properties of 1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene?
1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene has a molecular weight of 222.31 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene is sourced from PubChem (CID 85299579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).