2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carbaldehyde

C11H6OS2 — CID 56605001

IUPAC2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carbaldehyde
SMILESO=Cc1ccc2c3c(cccc13)SS2
InChIInChI=1S/C11H6OS2/c12-6-7-4-5-10-11-8(7)2-1-3-9(11)13-14-10/h1-6H
InChIKeyFURBESKDIUADDG-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.77
Rot. Bonds1

About 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carbaldehyde

2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carbaldehyde (PubChem CID 56605001) has the molecular formula C11H6OS2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carbaldehyde.

Molecular Properties

Compound Name2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carbaldehyde
PubChem CID56605001
Molecular FormulaC11H6OS2
Molecular Weight218.30 g/mol
Exact Mass217.99
IUPAC Name2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carbaldehyde
SMILESO=Cc1ccc2c3c(cccc13)SS2
InChIInChI=1S/C11H6OS2/c12-6-7-4-5-10-11-8(7)2-1-3-9(11)13-14-10/h1-6H
InChIKeyFURBESKDIUADDG-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carbaldehyde?
The IUPAC name of 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carbaldehyde (CID 56605001) is 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carbaldehyde.
What is the SMILES notation for 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carbaldehyde?
The canonical SMILES for 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carbaldehyde is O=Cc1ccc2c3c(cccc13)SS2.
What is the InChIKey of 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carbaldehyde?
The InChIKey is FURBESKDIUADDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6OS2/c12-6-7-4-5-10-11-8(7)2-1-3-9(11)13-14-10/h1-6H.
What are the key properties of 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carbaldehyde?
2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carbaldehyde has a molecular weight of 218.30 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carbaldehyde is sourced from PubChem (CID 56605001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).