2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde

C13H16O2S — CID 105498159

IUPAC2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde
SMILESO=CC(c1cccc(O)c1)C1CCSCC1
InChIInChI=1S/C13H16O2S/c14-9-13(10-4-6-16-7-5-10)11-2-1-3-12(15)8-11/h1-3,8-10,13,15H,4-7H2
InChIKeyGIRYLTRDNQEJHH-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.82
Rot. Bonds3

About 2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde

2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde (PubChem CID 105498159) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde
PubChem CID105498159
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde
SMILESO=CC(c1cccc(O)c1)C1CCSCC1
InChIInChI=1S/C13H16O2S/c14-9-13(10-4-6-16-7-5-10)11-2-1-3-12(15)8-11/h1-3,8-10,13,15H,4-7H2
InChIKeyGIRYLTRDNQEJHH-UHFFFAOYSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde 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

2-(3-hydroxyphenyl)-2-pyrrolidin-3-ylacetaldehyde
CID 105457558
2-(2-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde
CID 105498160
3-[1-(thian-4-ylamino)ethyl]phenol
CID 43748609
3-[hydroxy(thian-4-yl)methyl]benzoic acid
CID 90036409
3-[1-(thian-3-yl)ethyl]phenol
CID 115033656
2-cyclopropyl-2-pyridin-3-ylacetaldehyde
CID 83826601
3-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]phenol;hydrochloride
CID 171160686
3-[(1S)-1-amino-2-cyclopropylethyl]phenol;hydrochloride
CID 171218055
4-hydroxy-2-(3-hydroxyphenyl)but-3-enal
CID 173404310
3,3,3-trifluoro-2-(3-hydroxyphenyl)propanal
CID 84777697
2-phenyl-2-piperidin-4-ylacetaldehyde;hydrochloride
CID 88699147
3-[(S)-amino(cyclobutyl)methyl]phenol;hydrochloride
CID 171218060

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde?
The IUPAC name of 2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde (CID 105498159) is 2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde.
What is the SMILES notation for 2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde?
The canonical SMILES for 2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde is O=CC(c1cccc(O)c1)C1CCSCC1.
What is the InChIKey of 2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde?
The InChIKey is GIRYLTRDNQEJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c14-9-13(10-4-6-16-7-5-10)11-2-1-3-12(15)8-11/h1-3,8-10,13,15H,4-7H2.
What are the key properties of 2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde?
2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde has a molecular weight of 236.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde is sourced from PubChem (CID 105498159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).