4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

C11H11NO2S — CID 91132080

IUPAC4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESO=[N+]([O-])c1ccc2c(c1)C1CCCC2S1
InChIInChI=1S/C11H11NO2S/c13-12(14)7-4-5-8-9(6-7)11-3-1-2-10(8)15-11/h4-6,10-11H,1-3H2
InChIKeyNYUSDQHQOQUAOJ-UHFFFAOYSA-N
MW221.28 g/mol
LogP3.61
Rot. Bonds1

About 4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 91132080) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
PubChem CID91132080
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESO=[N+]([O-])c1ccc2c(c1)C1CCCC2S1
InChIInChI=1S/C11H11NO2S/c13-12(14)7-4-5-8-9(6-7)11-3-1-2-10(8)15-11/h4-6,10-11H,1-3H2
InChIKeyNYUSDQHQOQUAOJ-UHFFFAOYSA-N
XLogP3.61
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (CID 91132080) is 4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is O=[N+]([O-])c1ccc2c(c1)C1CCCC2S1.
What is the InChIKey of 4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is NYUSDQHQOQUAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c13-12(14)7-4-5-8-9(6-7)11-3-1-2-10(8)15-11/h4-6,10-11H,1-3H2.
What are the key properties of 4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 221.28 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 91132080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).