3-(2-hydroxyethyl)-2-sulfanylbenzaldehyde

C9H10O2S — CID 23188982

IUPAC3-(2-hydroxyethyl)-2-sulfanylbenzaldehyde
SMILESO=Cc1cccc(CCO)c1S
InChIInChI=1S/C9H10O2S/c10-5-4-7-2-1-3-8(6-11)9(7)12/h1-3,6,10,12H,4-5H2
InChIKeyRQYUJLHZKNBOBG-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.32
Rot. Bonds3

About 3-(2-hydroxyethyl)-2-sulfanylbenzaldehyde

3-(2-hydroxyethyl)-2-sulfanylbenzaldehyde (PubChem CID 23188982) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-2-sulfanylbenzaldehyde.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-2-sulfanylbenzaldehyde
PubChem CID23188982
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name3-(2-hydroxyethyl)-2-sulfanylbenzaldehyde
SMILESO=Cc1cccc(CCO)c1S
InChIInChI=1S/C9H10O2S/c10-5-4-7-2-1-3-8(6-11)9(7)12/h1-3,6,10,12H,4-5H2
InChIKeyRQYUJLHZKNBOBG-UHFFFAOYSA-N
XLogP1.32
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(2-hydroxyethyl)-2-sulfanylbenzaldehyde 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-(2-hydroxyethyl)-2-sulfanylbenzaldehyde?
The IUPAC name of 3-(2-hydroxyethyl)-2-sulfanylbenzaldehyde (CID 23188982) is 3-(2-hydroxyethyl)-2-sulfanylbenzaldehyde.
What is the SMILES notation for 3-(2-hydroxyethyl)-2-sulfanylbenzaldehyde?
The canonical SMILES for 3-(2-hydroxyethyl)-2-sulfanylbenzaldehyde is O=Cc1cccc(CCO)c1S.
What is the InChIKey of 3-(2-hydroxyethyl)-2-sulfanylbenzaldehyde?
The InChIKey is RQYUJLHZKNBOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c10-5-4-7-2-1-3-8(6-11)9(7)12/h1-3,6,10,12H,4-5H2.
What are the key properties of 3-(2-hydroxyethyl)-2-sulfanylbenzaldehyde?
3-(2-hydroxyethyl)-2-sulfanylbenzaldehyde has a molecular weight of 182.24 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-2-sulfanylbenzaldehyde is sourced from PubChem (CID 23188982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).