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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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).