2-thiabicyclo[2.2.2]oct-5-ene

C7H10S — CID 123364080

IUPAC2-thiabicyclo[2.2.2]oct-5-ene
SMILESC1=CC2CCC1CS2
InChIInChI=1S/C7H10S/c1-3-7-4-2-6(1)5-8-7/h1,3,6-7H,2,4-5H2
InChIKeyOTUGBPSXVBDWKS-UHFFFAOYSA-N
MW126.22 g/mol
LogP2.07
Rot. Bonds

About 2-thiabicyclo[2.2.2]oct-5-ene

2-thiabicyclo[2.2.2]oct-5-ene (PubChem CID 123364080) has the molecular formula C7H10S and a molecular weight of 126.22 g/mol. Its IUPAC name is 2-thiabicyclo[2.2.2]oct-5-ene.

Molecular Properties

Compound Name2-thiabicyclo[2.2.2]oct-5-ene
PubChem CID123364080
Molecular FormulaC7H10S
Molecular Weight126.22 g/mol
Exact Mass126.05
IUPAC Name2-thiabicyclo[2.2.2]oct-5-ene
SMILESC1=CC2CCC1CS2
InChIInChI=1S/C7H10S/c1-3-7-4-2-6(1)5-8-7/h1,3,6-7H,2,4-5H2
InChIKeyOTUGBPSXVBDWKS-UHFFFAOYSA-N
XLogP2.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.22
LogP ≤ 52.07
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 2-thiabicyclo[2.2.2]oct-5-ene?
The IUPAC name of 2-thiabicyclo[2.2.2]oct-5-ene (CID 123364080) is 2-thiabicyclo[2.2.2]oct-5-ene.
What is the SMILES notation for 2-thiabicyclo[2.2.2]oct-5-ene?
The canonical SMILES for 2-thiabicyclo[2.2.2]oct-5-ene is C1=CC2CCC1CS2.
What is the InChIKey of 2-thiabicyclo[2.2.2]oct-5-ene?
The InChIKey is OTUGBPSXVBDWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10S/c1-3-7-4-2-6(1)5-8-7/h1,3,6-7H,2,4-5H2.
What are the key properties of 2-thiabicyclo[2.2.2]oct-5-ene?
2-thiabicyclo[2.2.2]oct-5-ene has a molecular weight of 126.22 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiabicyclo[2.2.2]oct-5-ene is sourced from PubChem (CID 123364080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).