7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane

C6H6OS — CID 174614993

IUPAC7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane
SMILESS.c1ccc2c(c1)O2
InChIInChI=1S/C6H4O.H2S/c1-2-4-6-5(3-1)7-6;/h1-4H;1H2
InChIKeyMNEQEWWRWAEOPR-UHFFFAOYSA-N
MW126.18 g/mol
LogP1.91
Rot. Bonds

About 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane

7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane (PubChem CID 174614993) has the molecular formula C6H6OS and a molecular weight of 126.18 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane
PubChem CID174614993
Molecular FormulaC6H6OS
Molecular Weight126.18 g/mol
Exact Mass126.01
IUPAC Name7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane
SMILESS.c1ccc2c(c1)O2
InChIInChI=1S/C6H4O.H2S/c1-2-4-6-5(3-1)7-6;/h1-4H;1H2
InChIKeyMNEQEWWRWAEOPR-UHFFFAOYSA-N
XLogP1.91
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane?
The IUPAC name of 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane (CID 174614993) is 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane.
What is the SMILES notation for 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane?
The canonical SMILES for 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane is S.c1ccc2c(c1)O2.
What is the InChIKey of 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane?
The InChIKey is MNEQEWWRWAEOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O.H2S/c1-2-4-6-5(3-1)7-6;/h1-4H;1H2.
What are the key properties of 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane?
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane has a molecular weight of 126.18 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane is sourced from PubChem (CID 174614993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).