10-methylsulfanyl-11,12-dioxotricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9-carbaldehyde

C14H10O3S — CID 88864833

IUPAC10-methylsulfanyl-11,12-dioxotricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9-carbaldehyde
SMILESCSC1=C(C=O)C2C(=O)C(=O)C1c1ccccc12
InChIInChI=1S/C14H10O3S/c1-18-14-9(6-15)10-7-4-2-3-5-8(7)11(14)13(17)12(10)16/h2-6,10-11H,1H3
InChIKeyMKLMXXLWAGZTEE-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.84
Rot. Bonds2

About 10-methylsulfanyl-11,12-dioxotricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9-carbaldehyde

10-methylsulfanyl-11,12-dioxotricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9-carbaldehyde (PubChem CID 88864833) has the molecular formula C14H10O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 10-methylsulfanyl-11,12-dioxotricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9-carbaldehyde.

Molecular Properties

Compound Name10-methylsulfanyl-11,12-dioxotricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9-carbaldehyde
PubChem CID88864833
Molecular FormulaC14H10O3S
Molecular Weight258.30 g/mol
Exact Mass258.04
IUPAC Name10-methylsulfanyl-11,12-dioxotricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9-carbaldehyde
SMILESCSC1=C(C=O)C2C(=O)C(=O)C1c1ccccc12
InChIInChI=1S/C14H10O3S/c1-18-14-9(6-15)10-7-4-2-3-5-8(7)11(14)13(17)12(10)16/h2-6,10-11H,1H3
InChIKeyMKLMXXLWAGZTEE-UHFFFAOYSA-N
XLogP1.84
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 10-methylsulfanyl-11,12-dioxotricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-methylsulfanyl-11,12-dioxotricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9-carbaldehyde?
The IUPAC name of 10-methylsulfanyl-11,12-dioxotricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9-carbaldehyde (CID 88864833) is 10-methylsulfanyl-11,12-dioxotricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9-carbaldehyde.
What is the SMILES notation for 10-methylsulfanyl-11,12-dioxotricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9-carbaldehyde?
The canonical SMILES for 10-methylsulfanyl-11,12-dioxotricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9-carbaldehyde is CSC1=C(C=O)C2C(=O)C(=O)C1c1ccccc12.
What is the InChIKey of 10-methylsulfanyl-11,12-dioxotricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9-carbaldehyde?
The InChIKey is MKLMXXLWAGZTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3S/c1-18-14-9(6-15)10-7-4-2-3-5-8(7)11(14)13(17)12(10)16/h2-6,10-11H,1H3.
What are the key properties of 10-methylsulfanyl-11,12-dioxotricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9-carbaldehyde?
10-methylsulfanyl-11,12-dioxotricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9-carbaldehyde has a molecular weight of 258.30 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methylsulfanyl-11,12-dioxotricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9-carbaldehyde is sourced from PubChem (CID 88864833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).