2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene

C7H6OS — CID 172854405

IUPAC2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCOc1cccc2c1S2
InChIInChI=1S/C7H6OS/c1-8-5-3-2-4-6-7(5)9-6/h2-4H,1H3
InChIKeyYMQJIODYSWQVBP-UHFFFAOYSA-N
MW138.19 g/mol
LogP2.16
Rot. Bonds1

About 2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene

2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 172854405) has the molecular formula C7H6OS and a molecular weight of 138.19 g/mol. Its IUPAC name is 2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Name2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID172854405
Molecular FormulaC7H6OS
Molecular Weight138.19 g/mol
Exact Mass138.01
IUPAC Name2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCOc1cccc2c1S2
InChIInChI=1S/C7H6OS/c1-8-5-3-2-4-6-7(5)9-6/h2-4H,1H3
InChIKeyYMQJIODYSWQVBP-UHFFFAOYSA-N
XLogP2.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of 2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene (CID 172854405) is 2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for 2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for 2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene is COc1cccc2c1S2.
What is the InChIKey of 2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is YMQJIODYSWQVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6OS/c1-8-5-3-2-4-6-7(5)9-6/h2-4H,1H3.
What are the key properties of 2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 138.19 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 172854405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).