(5E)-13-thiabicyclo[8.2.1]tridec-5-ene

C12H20S — CID 12570329

IUPAC(5E)-13-thiabicyclo[8.2.1]tridec-5-ene
SMILESC1=C/CCCC2CCC(CCC/1)S2
InChIInChI=1S/C12H20S/c1-2-4-6-8-12-10-9-11(13-12)7-5-3-1/h1-2,11-12H,3-10H2/b2-1+
InChIKeyNLWNOVPXDVSXSR-OWOJBTEDSA-N
MW196.36 g/mol
LogP4.16
Rot. Bonds

About (5E)-13-thiabicyclo[8.2.1]tridec-5-ene

(5E)-13-thiabicyclo[8.2.1]tridec-5-ene (PubChem CID 12570329) has the molecular formula C12H20S and a molecular weight of 196.36 g/mol. Its IUPAC name is (5E)-13-thiabicyclo[8.2.1]tridec-5-ene.

Molecular Properties

Compound Name(5E)-13-thiabicyclo[8.2.1]tridec-5-ene
PubChem CID12570329
Molecular FormulaC12H20S
Molecular Weight196.36 g/mol
Exact Mass196.13
IUPAC Name(5E)-13-thiabicyclo[8.2.1]tridec-5-ene
SMILESC1=C/CCCC2CCC(CCC/1)S2
InChIInChI=1S/C12H20S/c1-2-4-6-8-12-10-9-11(13-12)7-5-3-1/h1-2,11-12H,3-10H2/b2-1+
InChIKeyNLWNOVPXDVSXSR-OWOJBTEDSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 54.16
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 (5E)-13-thiabicyclo[8.2.1]tridec-5-ene?
The IUPAC name of (5E)-13-thiabicyclo[8.2.1]tridec-5-ene (CID 12570329) is (5E)-13-thiabicyclo[8.2.1]tridec-5-ene.
What is the SMILES notation for (5E)-13-thiabicyclo[8.2.1]tridec-5-ene?
The canonical SMILES for (5E)-13-thiabicyclo[8.2.1]tridec-5-ene is C1=C/CCCC2CCC(CCC/1)S2.
What is the InChIKey of (5E)-13-thiabicyclo[8.2.1]tridec-5-ene?
The InChIKey is NLWNOVPXDVSXSR-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H20S/c1-2-4-6-8-12-10-9-11(13-12)7-5-3-1/h1-2,11-12H,3-10H2/b2-1+.
What are the key properties of (5E)-13-thiabicyclo[8.2.1]tridec-5-ene?
(5E)-13-thiabicyclo[8.2.1]tridec-5-ene has a molecular weight of 196.36 g/mol, XLogP of 4.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-13-thiabicyclo[8.2.1]tridec-5-ene is sourced from PubChem (CID 12570329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).