(3Z)-11λ6-thiabicyclo[4.4.3]tridec-3-ene 11,11-dioxide

C12H20O2S — CID 102019392

IUPAC(3Z)-11λ6-thiabicyclo[4.4.3]tridec-3-ene 11,11-dioxide
SMILESO=S1(=O)CCC2C/C=C\CC1CCCC2
InChIInChI=1S/C12H20O2S/c13-15(14)10-9-11-5-1-3-7-12(15)8-4-2-6-11/h1,3,11-12H,2,4-10H2/b3-1-
InChIKeyJSHHQAUBQFQMBV-IWQZZHSRSA-N
MW228.36 g/mol
LogP2.70
Rot. Bonds

About (3Z)-11λ6-thiabicyclo[4.4.3]tridec-3-ene 11,11-dioxide

(3Z)-11λ6-thiabicyclo[4.4.3]tridec-3-ene 11,11-dioxide (PubChem CID 102019392) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is (3Z)-11λ6-thiabicyclo[4.4.3]tridec-3-ene 11,11-dioxide.

Molecular Properties

Compound Name(3Z)-11λ6-thiabicyclo[4.4.3]tridec-3-ene 11,11-dioxide
PubChem CID102019392
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name(3Z)-11λ6-thiabicyclo[4.4.3]tridec-3-ene 11,11-dioxide
SMILESO=S1(=O)CCC2C/C=C\CC1CCCC2
InChIInChI=1S/C12H20O2S/c13-15(14)10-9-11-5-1-3-7-12(15)8-4-2-6-11/h1,3,11-12H,2,4-10H2/b3-1-
InChIKeyJSHHQAUBQFQMBV-IWQZZHSRSA-N
XLogP2.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3Z)-11λ6-thiabicyclo[4.4.3]tridec-3-ene 11,11-dioxide?
The IUPAC name of (3Z)-11λ6-thiabicyclo[4.4.3]tridec-3-ene 11,11-dioxide (CID 102019392) is (3Z)-11λ6-thiabicyclo[4.4.3]tridec-3-ene 11,11-dioxide.
What is the SMILES notation for (3Z)-11λ6-thiabicyclo[4.4.3]tridec-3-ene 11,11-dioxide?
The canonical SMILES for (3Z)-11λ6-thiabicyclo[4.4.3]tridec-3-ene 11,11-dioxide is O=S1(=O)CCC2C/C=C\CC1CCCC2.
What is the InChIKey of (3Z)-11λ6-thiabicyclo[4.4.3]tridec-3-ene 11,11-dioxide?
The InChIKey is JSHHQAUBQFQMBV-IWQZZHSRSA-N. The full InChI is InChI=1S/C12H20O2S/c13-15(14)10-9-11-5-1-3-7-12(15)8-4-2-6-11/h1,3,11-12H,2,4-10H2/b3-1-.
What are the key properties of (3Z)-11λ6-thiabicyclo[4.4.3]tridec-3-ene 11,11-dioxide?
(3Z)-11λ6-thiabicyclo[4.4.3]tridec-3-ene 11,11-dioxide has a molecular weight of 228.36 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-11λ6-thiabicyclo[4.4.3]tridec-3-ene 11,11-dioxide is sourced from PubChem (CID 102019392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).