3-ethylsulfinylbenzaldehyde

C9H10O2S — CID 90106226

IUPAC3-ethylsulfinylbenzaldehyde
SMILESCCS(=O)c1cccc(C=O)c1
InChIInChI=1S/C9H10O2S/c1-2-12(11)9-5-3-4-8(6-9)7-10/h3-7H,2H2,1H3
InChIKeyWIDIVFRSPKMMEW-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.63
Rot. Bonds3

About 3-ethylsulfinylbenzaldehyde

3-ethylsulfinylbenzaldehyde (PubChem CID 90106226) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 3-ethylsulfinylbenzaldehyde.

Molecular Properties

Compound Name3-ethylsulfinylbenzaldehyde
PubChem CID90106226
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name3-ethylsulfinylbenzaldehyde
SMILESCCS(=O)c1cccc(C=O)c1
InChIInChI=1S/C9H10O2S/c1-2-12(11)9-5-3-4-8(6-9)7-10/h3-7H,2H2,1H3
InChIKeyWIDIVFRSPKMMEW-UHFFFAOYSA-N
XLogP1.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethylsulfinylbenzaldehyde 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 3-ethylsulfinylbenzaldehyde?
The IUPAC name of 3-ethylsulfinylbenzaldehyde (CID 90106226) is 3-ethylsulfinylbenzaldehyde.
What is the SMILES notation for 3-ethylsulfinylbenzaldehyde?
The canonical SMILES for 3-ethylsulfinylbenzaldehyde is CCS(=O)c1cccc(C=O)c1.
What is the InChIKey of 3-ethylsulfinylbenzaldehyde?
The InChIKey is WIDIVFRSPKMMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-2-12(11)9-5-3-4-8(6-9)7-10/h3-7H,2H2,1H3.
What are the key properties of 3-ethylsulfinylbenzaldehyde?
3-ethylsulfinylbenzaldehyde has a molecular weight of 182.24 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfinylbenzaldehyde is sourced from PubChem (CID 90106226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).