2-(1-hydroxyethyl)thiobenzaldehyde

C9H10OS — CID 88504107

IUPAC2-(1-hydroxyethyl)thiobenzaldehyde
SMILESCC(O)c1ccccc1C=S
InChIInChI=1S/C9H10OS/c1-7(10)9-5-3-2-4-8(9)6-11/h2-7,10H,1H3
InChIKeyFEMRLUGMKOAXIL-UHFFFAOYSA-N
MW166.25 g/mol
LogP2.09
Rot. Bonds2

About 2-(1-hydroxyethyl)thiobenzaldehyde

2-(1-hydroxyethyl)thiobenzaldehyde (PubChem CID 88504107) has the molecular formula C9H10OS and a molecular weight of 166.25 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)thiobenzaldehyde.

Molecular Properties

Compound Name2-(1-hydroxyethyl)thiobenzaldehyde
PubChem CID88504107
Molecular FormulaC9H10OS
Molecular Weight166.25 g/mol
Exact Mass166.05
IUPAC Name2-(1-hydroxyethyl)thiobenzaldehyde
SMILESCC(O)c1ccccc1C=S
InChIInChI=1S/C9H10OS/c1-7(10)9-5-3-2-4-8(9)6-11/h2-7,10H,1H3
InChIKeyFEMRLUGMKOAXIL-UHFFFAOYSA-N
XLogP2.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(1-hydroxyethyl)thiobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(2-aminophenyl)ethanol
CID 12749796
(1S)-1-(2-bromophenyl)ethanol
CID 139073913
(1S)-1-(2-bromophenyl)ethanol
CID 6950331
2-(propan-2-ylamino)thiobenzaldehyde
CID 145152570
(1R)-1-(2-propan-2-ylsulfanylphenyl)ethanol
CID 78951470
(1S)-1-[2-(2-chlorophenyl)sulfanylphenyl]ethanol
CID 63813984
(1R)-1-[2-(2-fluorophenyl)sulfanylphenyl]ethanol
CID 63813079
1-(2-prop-2-enylphenyl)ethanol
CID 10749513
(1S)-1-amino-1-(2-ethenylphenyl)propan-2-ol
CID 130989539
1-[2-[(E)-but-2-enoxy]phenyl]ethanol
CID 43504052
1-[2-[(1R)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-2-ol
CID 79386807
2-[2-(1-hydroxyethyl)phenyl]propanenitrile
CID 19377147

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)thiobenzaldehyde?
The IUPAC name of 2-(1-hydroxyethyl)thiobenzaldehyde (CID 88504107) is 2-(1-hydroxyethyl)thiobenzaldehyde.
What is the SMILES notation for 2-(1-hydroxyethyl)thiobenzaldehyde?
The canonical SMILES for 2-(1-hydroxyethyl)thiobenzaldehyde is CC(O)c1ccccc1C=S.
What is the InChIKey of 2-(1-hydroxyethyl)thiobenzaldehyde?
The InChIKey is FEMRLUGMKOAXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-7(10)9-5-3-2-4-8(9)6-11/h2-7,10H,1H3.
What are the key properties of 2-(1-hydroxyethyl)thiobenzaldehyde?
2-(1-hydroxyethyl)thiobenzaldehyde has a molecular weight of 166.25 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)thiobenzaldehyde is sourced from PubChem (CID 88504107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).