7-thiabicyclo[2.2.1]hept-2-ene

C6H8S — CID 18619940

IUPAC7-thiabicyclo[2.2.1]hept-2-ene
SMILESC1=CC2CCC1S2
InChIInChI=1S/C6H8S/c1-2-6-4-3-5(1)7-6/h1-2,5-6H,3-4H2
InChIKeyCOEDAHBOYNENAX-UHFFFAOYSA-N
MW112.20 g/mol
LogP1.82
Rot. Bonds

About 7-thiabicyclo[2.2.1]hept-2-ene

7-thiabicyclo[2.2.1]hept-2-ene (PubChem CID 18619940) has the molecular formula C6H8S and a molecular weight of 112.20 g/mol. Its IUPAC name is 7-thiabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name7-thiabicyclo[2.2.1]hept-2-ene
PubChem CID18619940
Molecular FormulaC6H8S
Molecular Weight112.20 g/mol
Exact Mass112.03
IUPAC Name7-thiabicyclo[2.2.1]hept-2-ene
SMILESC1=CC2CCC1S2
InChIInChI=1S/C6H8S/c1-2-6-4-3-5(1)7-6/h1-2,5-6H,3-4H2
InChIKeyCOEDAHBOYNENAX-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'}

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Frequently Asked Questions

What is the IUPAC name of 7-thiabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 7-thiabicyclo[2.2.1]hept-2-ene (CID 18619940) is 7-thiabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 7-thiabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 7-thiabicyclo[2.2.1]hept-2-ene is C1=CC2CCC1S2.
What is the InChIKey of 7-thiabicyclo[2.2.1]hept-2-ene?
The InChIKey is COEDAHBOYNENAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8S/c1-2-6-4-3-5(1)7-6/h1-2,5-6H,3-4H2.
What are the key properties of 7-thiabicyclo[2.2.1]hept-2-ene?
7-thiabicyclo[2.2.1]hept-2-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[2.2.1]hept-2-ene is sourced from PubChem (CID 18619940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).