7-thiabicyclo[4.1.0]hepta-2,4-diene

C6H6S — CID 71413135

IUPAC7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESC1=CC2SC2C=C1
InChIInChI=1S/C6H6S/c1-2-4-6-5(3-1)7-6/h1-6H
InChIKeyIXKVYKPPJAWZLH-UHFFFAOYSA-N
MW110.18 g/mol
LogP1.60
Rot. Bonds

About 7-thiabicyclo[4.1.0]hepta-2,4-diene

7-thiabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 71413135) has the molecular formula C6H6S and a molecular weight of 110.18 g/mol. Its IUPAC name is 7-thiabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name7-thiabicyclo[4.1.0]hepta-2,4-diene
PubChem CID71413135
Molecular FormulaC6H6S
Molecular Weight110.18 g/mol
Exact Mass110.02
IUPAC Name7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESC1=CC2SC2C=C1
InChIInChI=1S/C6H6S/c1-2-4-6-5(3-1)7-6/h1-6H
InChIKeyIXKVYKPPJAWZLH-UHFFFAOYSA-N
XLogP1.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-thiabicyclo[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

Frequently Asked Questions

What is the IUPAC name of 7-thiabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 7-thiabicyclo[4.1.0]hepta-2,4-diene (CID 71413135) is 7-thiabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 7-thiabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 7-thiabicyclo[4.1.0]hepta-2,4-diene is C1=CC2SC2C=C1.
What is the InChIKey of 7-thiabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is IXKVYKPPJAWZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S/c1-2-4-6-5(3-1)7-6/h1-6H.
What are the key properties of 7-thiabicyclo[4.1.0]hepta-2,4-diene?
7-thiabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 110.18 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thiabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 71413135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).