4-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene

C12H14S — CID 90482389

IUPAC4-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene
SMILESC1=CC2C1C1C=CC2C2CSCC12
InChIInChI=1S/C12H14S/c1-2-8-7(1)9-3-4-10(8)12-6-13-5-11(9)12/h1-4,7-12H,5-6H2
InChIKeyZTXBUXQLGMIXBD-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.58
Rot. Bonds

About 4-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene

4-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene (PubChem CID 90482389) has the molecular formula C12H14S and a molecular weight of 190.31 g/mol. Its IUPAC name is 4-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene.

Molecular Properties

Compound Name4-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene
PubChem CID90482389
Molecular FormulaC12H14S
Molecular Weight190.31 g/mol
Exact Mass190.08
IUPAC Name4-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene
SMILESC1=CC2C1C1C=CC2C2CSCC12
InChIInChI=1S/C12H14S/c1-2-8-7(1)9-3-4-10(8)12-6-13-5-11(9)12/h1-4,7-12H,5-6H2
InChIKeyZTXBUXQLGMIXBD-UHFFFAOYSA-N
XLogP2.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.58
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 4-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene?
The IUPAC name of 4-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene (CID 90482389) is 4-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene.
What is the SMILES notation for 4-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene?
The canonical SMILES for 4-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene is C1=CC2C1C1C=CC2C2CSCC12.
What is the InChIKey of 4-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene?
The InChIKey is ZTXBUXQLGMIXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S/c1-2-8-7(1)9-3-4-10(8)12-6-13-5-11(9)12/h1-4,7-12H,5-6H2.
What are the key properties of 4-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene?
4-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene has a molecular weight of 190.31 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene is sourced from PubChem (CID 90482389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).