2-(1,3-benzodithiol-2-ylidene)acetaldehyde

C9H6OS2 — CID 13120071

IUPAC2-(1,3-benzodithiol-2-ylidene)acetaldehyde
SMILESO=CC=C1Sc2ccccc2S1
InChIInChI=1S/C9H6OS2/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-6H
InChIKeyAIORDKJCANCDQK-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.92
Rot. Bonds1

About 2-(1,3-benzodithiol-2-ylidene)acetaldehyde

2-(1,3-benzodithiol-2-ylidene)acetaldehyde (PubChem CID 13120071) has the molecular formula C9H6OS2 and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-(1,3-benzodithiol-2-ylidene)acetaldehyde.

Molecular Properties

Compound Name2-(1,3-benzodithiol-2-ylidene)acetaldehyde
PubChem CID13120071
Molecular FormulaC9H6OS2
Molecular Weight194.28 g/mol
Exact Mass193.99
IUPAC Name2-(1,3-benzodithiol-2-ylidene)acetaldehyde
SMILESO=CC=C1Sc2ccccc2S1
InChIInChI=1S/C9H6OS2/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-6H
InChIKeyAIORDKJCANCDQK-UHFFFAOYSA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodithiol-2-ylidene)acetaldehyde?
The IUPAC name of 2-(1,3-benzodithiol-2-ylidene)acetaldehyde (CID 13120071) is 2-(1,3-benzodithiol-2-ylidene)acetaldehyde.
What is the SMILES notation for 2-(1,3-benzodithiol-2-ylidene)acetaldehyde?
The canonical SMILES for 2-(1,3-benzodithiol-2-ylidene)acetaldehyde is O=CC=C1Sc2ccccc2S1.
What is the InChIKey of 2-(1,3-benzodithiol-2-ylidene)acetaldehyde?
The InChIKey is AIORDKJCANCDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6OS2/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-6H.
What are the key properties of 2-(1,3-benzodithiol-2-ylidene)acetaldehyde?
2-(1,3-benzodithiol-2-ylidene)acetaldehyde has a molecular weight of 194.28 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodithiol-2-ylidene)acetaldehyde is sourced from PubChem (CID 13120071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).