2-thiabicyclo[2.2.1]hept-5-ene

C6H8S — CID 13429910

IUPAC2-thiabicyclo[2.2.1]hept-5-ene
SMILESC1=CC2CC1CS2
InChIInChI=1S/C6H8S/c1-2-6-3-5(1)4-7-6/h1-2,5-6H,3-4H2
InChIKeyPTOYXSATXWFOIV-UHFFFAOYSA-N
MW112.20 g/mol
LogP1.68
Rot. Bonds

About 2-thiabicyclo[2.2.1]hept-5-ene

2-thiabicyclo[2.2.1]hept-5-ene (PubChem CID 13429910) has the molecular formula C6H8S and a molecular weight of 112.20 g/mol. Its IUPAC name is 2-thiabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name2-thiabicyclo[2.2.1]hept-5-ene
PubChem CID13429910
Molecular FormulaC6H8S
Molecular Weight112.20 g/mol
Exact Mass112.03
IUPAC Name2-thiabicyclo[2.2.1]hept-5-ene
SMILESC1=CC2CC1CS2
InChIInChI=1S/C6H8S/c1-2-6-3-5(1)4-7-6/h1-2,5-6H,3-4H2
InChIKeyPTOYXSATXWFOIV-UHFFFAOYSA-N
XLogP1.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-thiabicyclo[2.2.1]hept-5-ene 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 2-thiabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 2-thiabicyclo[2.2.1]hept-5-ene (CID 13429910) is 2-thiabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 2-thiabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 2-thiabicyclo[2.2.1]hept-5-ene is C1=CC2CC1CS2.
What is the InChIKey of 2-thiabicyclo[2.2.1]hept-5-ene?
The InChIKey is PTOYXSATXWFOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8S/c1-2-6-3-5(1)4-7-6/h1-2,5-6H,3-4H2.
What are the key properties of 2-thiabicyclo[2.2.1]hept-5-ene?
2-thiabicyclo[2.2.1]hept-5-ene has a molecular weight of 112.20 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 13429910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).