2-(2-hydroxyethylsulfanyl)benzaldehyde

C9H10O2S — CID 54185176

IUPAC2-(2-hydroxyethylsulfanyl)benzaldehyde
SMILESO=Cc1ccccc1SCCO
InChIInChI=1S/C9H10O2S/c10-5-6-12-9-4-2-1-3-8(9)7-11/h1-4,7,10H,5-6H2
InChIKeyPEPITGGBNOELSK-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.58
Rot. Bonds4

About 2-(2-hydroxyethylsulfanyl)benzaldehyde

2-(2-hydroxyethylsulfanyl)benzaldehyde (PubChem CID 54185176) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name2-(2-hydroxyethylsulfanyl)benzaldehyde
PubChem CID54185176
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name2-(2-hydroxyethylsulfanyl)benzaldehyde
SMILESO=Cc1ccccc1SCCO
InChIInChI=1S/C9H10O2S/c10-5-6-12-9-4-2-1-3-8(9)7-11/h1-4,7,10H,5-6H2
InChIKeyPEPITGGBNOELSK-UHFFFAOYSA-N
XLogP1.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylsulfanyl)benzaldehyde?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)benzaldehyde (CID 54185176) is 2-(2-hydroxyethylsulfanyl)benzaldehyde.
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)benzaldehyde?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)benzaldehyde is O=Cc1ccccc1SCCO.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)benzaldehyde?
The InChIKey is PEPITGGBNOELSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c10-5-6-12-9-4-2-1-3-8(9)7-11/h1-4,7,10H,5-6H2.
What are the key properties of 2-(2-hydroxyethylsulfanyl)benzaldehyde?
2-(2-hydroxyethylsulfanyl)benzaldehyde has a molecular weight of 182.24 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanyl)benzaldehyde is sourced from PubChem (CID 54185176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).