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

C13H16O2S — CID 105498160

IUPAC2-(2-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde
SMILESO=CC(c1ccccc1O)C1CCSCC1
InChIInChI=1S/C13H16O2S/c14-9-12(10-5-7-16-8-6-10)11-3-1-2-4-13(11)15/h1-4,9-10,12,15H,5-8H2
InChIKeyJELRWNSELXGDNE-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.82
Rot. Bonds3

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

2-(2-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde (PubChem CID 105498160) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde
PubChem CID105498160
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name2-(2-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde
SMILESO=CC(c1ccccc1O)C1CCSCC1
InChIInChI=1S/C13H16O2S/c14-9-12(10-5-7-16-8-6-10)11-3-1-2-4-13(11)15/h1-4,9-10,12,15H,5-8H2
InChIKeyJELRWNSELXGDNE-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'}

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Related Compounds

2-[1-(thian-4-yl)ethyl]phenol
CID 115033657
2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde
CID 105498159
2-[hydroxy(thiolan-3-yl)methyl]phenol
CID 115027036
2-(2-chlorophenyl)-2-cyclohexylacetaldehyde
CID 105498571
2-cyclopropyl-2-(3,4-dihydroxyphenyl)acetaldehyde
CID 83830021
2-(2-chlorophenyl)-2-piperidin-4-ylacetaldehyde
CID 105499900
N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(thian-4-yl)acetamide
CID 82707409
2-(1-cyclopentyl-2-oxoethyl)benzenesulfinate
CID 174757997
2-[(R)-amino(cyclopropyl)methyl]phenol;hydrochloride
CID 171200964
(2-fluorophenyl)-(thian-4-yl)methanamine
CID 82391625
2-[1-(thian-4-yl)ethyl]aniline
CID 115033039
2-(thian-4-yl)propanal
CID 83905312

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde?
The IUPAC name of 2-(2-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde (CID 105498160) is 2-(2-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde.
What is the SMILES notation for 2-(2-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde?
The canonical SMILES for 2-(2-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde is O=CC(c1ccccc1O)C1CCSCC1.
What is the InChIKey of 2-(2-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde?
The InChIKey is JELRWNSELXGDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c14-9-12(10-5-7-16-8-6-10)11-3-1-2-4-13(11)15/h1-4,9-10,12,15H,5-8H2.
What are the key properties of 2-(2-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde?
2-(2-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-(2-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde is sourced from PubChem (CID 105498160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).