4,5-dimethyl-1-methylsulfonylcyclohexa-1,3-diene

C9H14O2S — CID 122541980

IUPAC4,5-dimethyl-1-methylsulfonylcyclohexa-1,3-diene
SMILESCC1=CC=C(S(C)(=O)=O)CC1C
InChIInChI=1S/C9H14O2S/c1-7-4-5-9(6-8(7)2)12(3,10)11/h4-5,8H,6H2,1-3H3
InChIKeyLNULNTXTVHYYNV-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.90
Rot. Bonds1

About 4,5-dimethyl-1-methylsulfonylcyclohexa-1,3-diene

4,5-dimethyl-1-methylsulfonylcyclohexa-1,3-diene (PubChem CID 122541980) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is 4,5-dimethyl-1-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name4,5-dimethyl-1-methylsulfonylcyclohexa-1,3-diene
PubChem CID122541980
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name4,5-dimethyl-1-methylsulfonylcyclohexa-1,3-diene
SMILESCC1=CC=C(S(C)(=O)=O)CC1C
InChIInChI=1S/C9H14O2S/c1-7-4-5-9(6-8(7)2)12(3,10)11/h4-5,8H,6H2,1-3H3
InChIKeyLNULNTXTVHYYNV-UHFFFAOYSA-N
XLogP1.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-dimethylcyclohexa-1,3-diene-1-sulfonate
CID 163563017
5-hydroxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid
CID 174376195
3-methyl-1-(3-methylcyclobuten-1-yl)sulfonylcyclobutene
CID 141000803
(4S)-3,4-dimethylcyclopent-2-en-1-one
CID 86310528
(1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane
CID 143028089
cyclohexa-1,3-dien-1-yl-(4,5-dimethylcyclohexa-1,3-dien-1-yl)methanone
CID 143897034
1,2,5-trimethyl-6-methylsulfonyl-4,5-dihydroazepine
CID 161215261
5-methylsulfonyl-3,4-dihydro-2H-pyran
CID 132579852
2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene
CID 14438868
2-[(1R,2S)-2-cyclohexyl-1-(6-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclopropyl]-N-(1,3-thiazol-2-yl)acetamide
CID 148890674
5-methylcyclohexa-1,3-diene-1-sulfonamide
CID 134238552
azanylidyneazanium;methanesulfonate
CID 19097166

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 4,5-dimethyl-1-methylsulfonylcyclohexa-1,3-diene (CID 122541980) is 4,5-dimethyl-1-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 4,5-dimethyl-1-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 4,5-dimethyl-1-methylsulfonylcyclohexa-1,3-diene is CC1=CC=C(S(C)(=O)=O)CC1C.
What is the InChIKey of 4,5-dimethyl-1-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is LNULNTXTVHYYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-7-4-5-9(6-8(7)2)12(3,10)11/h4-5,8H,6H2,1-3H3.
What are the key properties of 4,5-dimethyl-1-methylsulfonylcyclohexa-1,3-diene?
4,5-dimethyl-1-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 186.28 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 122541980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).