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

C8H8S — CID 141155025

IUPAC1-ethenyl-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESC=CC12C=CC=CC1S2
InChIInChI=1S/C8H8S/c1-2-8-6-4-3-5-7(8)9-8/h2-7H,1H2
InChIKeyXGXCKODMKQQVOU-UHFFFAOYSA-N
MW136.22 g/mol
LogP2.15
Rot. Bonds1

About 1-ethenyl-7-thiabicyclo[4.1.0]hepta-2,4-diene

1-ethenyl-7-thiabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 141155025) has the molecular formula C8H8S and a molecular weight of 136.22 g/mol. Its IUPAC name is 1-ethenyl-7-thiabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1-ethenyl-7-thiabicyclo[4.1.0]hepta-2,4-diene
PubChem CID141155025
Molecular FormulaC8H8S
Molecular Weight136.22 g/mol
Exact Mass136.03
IUPAC Name1-ethenyl-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESC=CC12C=CC=CC1S2
InChIInChI=1S/C8H8S/c1-2-8-6-4-3-5-7(8)9-8/h2-7H,1H2
InChIKeyXGXCKODMKQQVOU-UHFFFAOYSA-N
XLogP2.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1-ethenyl-7-thiabicyclo[4.1.0]hepta-2,4-diene (CID 141155025) is 1-ethenyl-7-thiabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1-ethenyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1-ethenyl-7-thiabicyclo[4.1.0]hepta-2,4-diene is C=CC12C=CC=CC1S2.
What is the InChIKey of 1-ethenyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is XGXCKODMKQQVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8S/c1-2-8-6-4-3-5-7(8)9-8/h2-7H,1H2.
What are the key properties of 1-ethenyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
1-ethenyl-7-thiabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 136.22 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-7-thiabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 141155025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).