5-methylsulfonylcyclohexa-1,3-diene

C7H10O2S — CID 20516845

IUPAC5-methylsulfonylcyclohexa-1,3-diene
SMILESCS(=O)(=O)C1C=CC=CC1
InChIInChI=1S/C7H10O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-5,7H,6H2,1H3
InChIKeyGYDMBMRPKYMQKJ-UHFFFAOYSA-N
MW158.22 g/mol
LogP0.92
Rot. Bonds1

About 5-methylsulfonylcyclohexa-1,3-diene

5-methylsulfonylcyclohexa-1,3-diene (PubChem CID 20516845) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 5-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methylsulfonylcyclohexa-1,3-diene
PubChem CID20516845
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name5-methylsulfonylcyclohexa-1,3-diene
SMILESCS(=O)(=O)C1C=CC=CC1
InChIInChI=1S/C7H10O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-5,7H,6H2,1H3
InChIKeyGYDMBMRPKYMQKJ-UHFFFAOYSA-N
XLogP0.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 5-methylsulfonylcyclohexa-1,3-diene (CID 20516845) is 5-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 5-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 5-methylsulfonylcyclohexa-1,3-diene is CS(=O)(=O)C1C=CC=CC1.
What is the InChIKey of 5-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is GYDMBMRPKYMQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-5,7H,6H2,1H3.
What are the key properties of 5-methylsulfonylcyclohexa-1,3-diene?
5-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 158.22 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 20516845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).