1-methyl-5-methylsulfonylcyclohexa-1,3-diene

C8H12O2S — CID 67477769

IUPAC1-methyl-5-methylsulfonylcyclohexa-1,3-diene
SMILESCC1=CC=CC(S(C)(=O)=O)C1
InChIInChI=1S/C8H12O2S/c1-7-4-3-5-8(6-7)11(2,9)10/h3-5,8H,6H2,1-2H3
InChIKeyCUGNUIHSVYVOSN-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.31
Rot. Bonds1

About 1-methyl-5-methylsulfonylcyclohexa-1,3-diene

1-methyl-5-methylsulfonylcyclohexa-1,3-diene (PubChem CID 67477769) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 1-methyl-5-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methyl-5-methylsulfonylcyclohexa-1,3-diene
PubChem CID67477769
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name1-methyl-5-methylsulfonylcyclohexa-1,3-diene
SMILESCC1=CC=CC(S(C)(=O)=O)C1
InChIInChI=1S/C8H12O2S/c1-7-4-3-5-8(6-7)11(2,9)10/h3-5,8H,6H2,1-2H3
InChIKeyCUGNUIHSVYVOSN-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 1-methyl-5-methylsulfonylcyclohexa-1,3-diene (CID 67477769) is 1-methyl-5-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 1-methyl-5-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 1-methyl-5-methylsulfonylcyclohexa-1,3-diene is CC1=CC=CC(S(C)(=O)=O)C1.
What is the InChIKey of 1-methyl-5-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is CUGNUIHSVYVOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-7-4-3-5-8(6-7)11(2,9)10/h3-5,8H,6H2,1-2H3.
What are the key properties of 1-methyl-5-methylsulfonylcyclohexa-1,3-diene?
1-methyl-5-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 172.25 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 67477769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).