1-methyl-4-methylsulfonylcyclohexa-1,3-diene

C8H12O2S — CID 18695891

IUPAC1-methyl-4-methylsulfonylcyclohexa-1,3-diene
SMILESCC1=CC=C(S(C)(=O)=O)CC1
InChIInChI=1S/C8H12O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3,5H,4,6H2,1-2H3
InChIKeyZCZORYZVCAIRBV-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.65
Rot. Bonds1

About 1-methyl-4-methylsulfonylcyclohexa-1,3-diene

1-methyl-4-methylsulfonylcyclohexa-1,3-diene (PubChem CID 18695891) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 1-methyl-4-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methyl-4-methylsulfonylcyclohexa-1,3-diene
PubChem CID18695891
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name1-methyl-4-methylsulfonylcyclohexa-1,3-diene
SMILESCC1=CC=C(S(C)(=O)=O)CC1
InChIInChI=1S/C8H12O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3,5H,4,6H2,1-2H3
InChIKeyZCZORYZVCAIRBV-UHFFFAOYSA-N
XLogP1.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 1-methyl-4-methylsulfonylcyclohexa-1,3-diene (CID 18695891) is 1-methyl-4-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 1-methyl-4-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 1-methyl-4-methylsulfonylcyclohexa-1,3-diene is CC1=CC=C(S(C)(=O)=O)CC1.
What is the InChIKey of 1-methyl-4-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is ZCZORYZVCAIRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3,5H,4,6H2,1-2H3.
What are the key properties of 1-methyl-4-methylsulfonylcyclohexa-1,3-diene?
1-methyl-4-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 172.25 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 18695891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).