5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

C11H8OS3 — CID 138974076

IUPAC5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
SMILESCc1csc2c1sc1c(C)c(C=O)sc12
InChIInChI=1S/C11H8OS3/c1-5-4-13-10-8(5)15-9-6(2)7(3-12)14-11(9)10/h3-4H,1-2H3
InChIKeyPJNZZWVYFNPLMI-UHFFFAOYSA-N
MW252.38 g/mol
LogP4.61
Rot. Bonds1

About 5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (PubChem CID 138974076) has the molecular formula C11H8OS3 and a molecular weight of 252.38 g/mol. Its IUPAC name is 5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.

Molecular Properties

Compound Name5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
PubChem CID138974076
Molecular FormulaC11H8OS3
Molecular Weight252.38 g/mol
Exact Mass251.97
IUPAC Name5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
SMILESCc1csc2c1sc1c(C)c(C=O)sc12
InChIInChI=1S/C11H8OS3/c1-5-4-13-10-8(5)15-9-6(2)7(3-12)14-11(9)10/h3-4H,1-2H3
InChIKeyPJNZZWVYFNPLMI-UHFFFAOYSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The IUPAC name of 5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (CID 138974076) is 5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.
What is the SMILES notation for 5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The canonical SMILES for 5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is Cc1csc2c1sc1c(C)c(C=O)sc12.
What is the InChIKey of 5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The InChIKey is PJNZZWVYFNPLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8OS3/c1-5-4-13-10-8(5)15-9-6(2)7(3-12)14-11(9)10/h3-4H,1-2H3.
What are the key properties of 5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde has a molecular weight of 252.38 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is sourced from PubChem (CID 138974076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).