7-thiabicyclo[4.1.0]hept-3-ene

C6H8S — CID 12581883

IUPAC7-thiabicyclo[4.1.0]hept-3-ene
SMILESC1=CCC2SC2C1
InChIInChI=1S/C6H8S/c1-2-4-6-5(3-1)7-6/h1-2,5-6H,3-4H2
InChIKeyLWEWITNZWGQRJL-UHFFFAOYSA-N
MW112.20 g/mol
LogP1.82
Rot. Bonds

About 7-thiabicyclo[4.1.0]hept-3-ene

7-thiabicyclo[4.1.0]hept-3-ene (PubChem CID 12581883) has the molecular formula C6H8S and a molecular weight of 112.20 g/mol. Its IUPAC name is 7-thiabicyclo[4.1.0]hept-3-ene.

Molecular Properties

Compound Name7-thiabicyclo[4.1.0]hept-3-ene
PubChem CID12581883
Molecular FormulaC6H8S
Molecular Weight112.20 g/mol
Exact Mass112.03
IUPAC Name7-thiabicyclo[4.1.0]hept-3-ene
SMILESC1=CCC2SC2C1
InChIInChI=1S/C6H8S/c1-2-4-6-5(3-1)7-6/h1-2,5-6H,3-4H2
InChIKeyLWEWITNZWGQRJL-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
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 7-thiabicyclo[4.1.0]hept-3-ene?
The IUPAC name of 7-thiabicyclo[4.1.0]hept-3-ene (CID 12581883) is 7-thiabicyclo[4.1.0]hept-3-ene.
What is the SMILES notation for 7-thiabicyclo[4.1.0]hept-3-ene?
The canonical SMILES for 7-thiabicyclo[4.1.0]hept-3-ene is C1=CCC2SC2C1.
What is the InChIKey of 7-thiabicyclo[4.1.0]hept-3-ene?
The InChIKey is LWEWITNZWGQRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8S/c1-2-4-6-5(3-1)7-6/h1-2,5-6H,3-4H2.
What are the key properties of 7-thiabicyclo[4.1.0]hept-3-ene?
7-thiabicyclo[4.1.0]hept-3-ene has a molecular weight of 112.20 g/mol, XLogP of 1.82, 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]hept-3-ene is sourced from PubChem (CID 12581883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).