1-methyl-4-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

C8H10O3S — CID 141279577

IUPAC1-methyl-4-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC12C=CC(S(C)(=O)=O)=CC1O2
InChIInChI=1S/C8H10O3S/c1-8-4-3-6(12(2,9)10)5-7(8)11-8/h3-5,7H,1-2H3
InChIKeyREZNYKNNOOWVTR-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.64
Rot. Bonds1

About 1-methyl-4-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

1-methyl-4-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 141279577) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is 1-methyl-4-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1-methyl-4-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID141279577
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name1-methyl-4-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC12C=CC(S(C)(=O)=O)=CC1O2
InChIInChI=1S/C8H10O3S/c1-8-4-3-6(12(2,9)10)5-7(8)11-8/h3-5,7H,1-2H3
InChIKeyREZNYKNNOOWVTR-UHFFFAOYSA-N
XLogP0.64
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-(2-Methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene
CID 71023171
5-Ethoxy-2-methylsulfonylcyclohexa-1,3-diene
CID 131999171
1-(Methylsulfonylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 141240678
1-Chloro-6-methyl-3-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 141256761
Propyl 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-sulfonate
CID 141566590
4-[(2-Methylpropan-2-yl)oxy]cyclohexa-1,5-diene-1-sulfinate
CID 164099014
1-Methyl-4-methylsulfanyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 168151388

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1-methyl-4-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 141279577) is 1-methyl-4-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1-methyl-4-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1-methyl-4-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is CC12C=CC(S(C)(=O)=O)=CC1O2.
What is the InChIKey of 1-methyl-4-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is REZNYKNNOOWVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-8-4-3-6(12(2,9)10)5-7(8)11-8/h3-5,7H,1-2H3.
What are the key properties of 1-methyl-4-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
1-methyl-4-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 186.23 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 141279577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).