1-methyl-3-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylbenzene

C14H16O2S — CID 71029961

IUPAC1-methyl-3-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylbenzene
SMILESCc1cccc(S(=O)(=O)C2=CC(C)CC=C2)c1
InChIInChI=1S/C14H16O2S/c1-11-5-3-7-13(9-11)17(15,16)14-8-4-6-12(2)10-14/h3-5,7-10,12H,6H2,1-2H3
InChIKeyVTDVXRDLUBLOFH-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.25
Rot. Bonds2

About 1-methyl-3-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylbenzene

1-methyl-3-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylbenzene (PubChem CID 71029961) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-methyl-3-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-3-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylbenzene
PubChem CID71029961
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name1-methyl-3-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylbenzene
SMILESCc1cccc(S(=O)(=O)C2=CC(C)CC=C2)c1
InChIInChI=1S/C14H16O2S/c1-11-5-3-7-13(9-11)17(15,16)14-8-4-6-12(2)10-14/h3-5,7-10,12H,6H2,1-2H3
InChIKeyVTDVXRDLUBLOFH-UHFFFAOYSA-N
XLogP3.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-3-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]benzene
CID 142806847
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CID 134285490
1,3,5-trimethyl-2-(3-methylphenyl)sulfonylbenzene
CID 5134322
4-(3-methylphenyl)sulfonylphenol
CID 19739466
(3-methylphenyl)sulfonylazanide
CID 158627668
3-methylbenzenesulfonamide
CID 69347063
1,2,6-trimethyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110662414
(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
CID 42325544
isocyanic acid;1-methyl-3-methylsulfonylbenzene
CID 159682691
3-(3-methylphenyl)sulfonylchromen-2-one
CID 12701708
2-methyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110728239

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylbenzene?
The IUPAC name of 1-methyl-3-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylbenzene (CID 71029961) is 1-methyl-3-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylbenzene.
What is the SMILES notation for 1-methyl-3-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylbenzene?
The canonical SMILES for 1-methyl-3-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylbenzene is Cc1cccc(S(=O)(=O)C2=CC(C)CC=C2)c1.
What is the InChIKey of 1-methyl-3-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylbenzene?
The InChIKey is VTDVXRDLUBLOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-11-5-3-7-13(9-11)17(15,16)14-8-4-6-12(2)10-14/h3-5,7-10,12H,6H2,1-2H3.
What are the key properties of 1-methyl-3-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylbenzene?
1-methyl-3-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylbenzene has a molecular weight of 248.35 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylbenzene is sourced from PubChem (CID 71029961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).