1-(methylsulfonylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene

C8H10O3S — CID 141240678

IUPAC1-(methylsulfonylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCS(=O)(=O)CC12C=CC=CC1O2
InChIInChI=1S/C8H10O3S/c1-12(9,10)6-8-5-3-2-4-7(8)11-8/h2-5,7H,6H2,1H3
InChIKeyZCSIOWWLEWYCIA-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.29
Rot. Bonds2

About 1-(methylsulfonylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene

1-(methylsulfonylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 141240678) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is 1-(methylsulfonylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1-(methylsulfonylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID141240678
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name1-(methylsulfonylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCS(=O)(=O)CC12C=CC=CC1O2
InChIInChI=1S/C8H10O3S/c1-12(9,10)6-8-5-3-2-4-7(8)11-8/h2-5,7H,6H2,1H3
InChIKeyZCSIOWWLEWYCIA-UHFFFAOYSA-N
XLogP0.29
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(methylsulfonylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-Methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene
CID 71023171
5-Methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene
CID 129214823
5-Ethoxy-2-methylsulfonylcyclohexa-1,3-diene
CID 131999171
1-Methyl-4-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 141279577
4-Methoxy-1-(propylsulfanylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 141552939
Propyl 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-2-sulfonate
CID 141566590
7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide
CID 147711106
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-(methylsulfonylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1-(methylsulfonylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 141240678) is 1-(methylsulfonylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1-(methylsulfonylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1-(methylsulfonylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene is CS(=O)(=O)CC12C=CC=CC1O2.
What is the InChIKey of 1-(methylsulfonylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is ZCSIOWWLEWYCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-12(9,10)6-8-5-3-2-4-7(8)11-8/h2-5,7H,6H2,1H3.
What are the key properties of 1-(methylsulfonylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene?
1-(methylsulfonylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 186.23 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfonylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 141240678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).