2-(4-hydroxysulfanylphenyl)acetaldehyde

C8H8O2S — CID 145196892

IUPAC2-(4-hydroxysulfanylphenyl)acetaldehyde
SMILESO=CCc1ccc(SO)cc1
InChIInChI=1S/C8H8O2S/c9-6-5-7-1-3-8(11-10)4-2-7/h1-4,6,10H,5H2
InChIKeyUGLBAJKLUIRFKO-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.99
Rot. Bonds3

About 2-(4-hydroxysulfanylphenyl)acetaldehyde

2-(4-hydroxysulfanylphenyl)acetaldehyde (PubChem CID 145196892) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is 2-(4-hydroxysulfanylphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(4-hydroxysulfanylphenyl)acetaldehyde
PubChem CID145196892
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC Name2-(4-hydroxysulfanylphenyl)acetaldehyde
SMILESO=CCc1ccc(SO)cc1
InChIInChI=1S/C8H8O2S/c9-6-5-7-1-3-8(11-10)4-2-7/h1-4,6,10H,5H2
InChIKeyUGLBAJKLUIRFKO-UHFFFAOYSA-N
XLogP1.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde
CID 90946532
2-[4-(4-hydroxybutylsulfanyl)phenyl]acetaldehyde
CID 87968710
2-[4-(cyclopropylmethylsulfanyl)phenyl]acetaldehyde
CID 153360262
2-[4-(2-hydroxyiminoethyl)phenyl]acetaldehyde
CID 140967337
2-[4-(2-aminoethyl)phenyl]acetaldehyde
CID 54152839
2-[4-(2-bromoethyl)phenyl]acetaldehyde
CID 87845001
3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one
CID 177242205
[4-(2-oxoethyl)phenyl]carbamic acid
CID 87359539
2-[4-(dimethylamino)phenyl]acetaldehyde
CID 15114335
2-(4-fluorophenyl)acetaldehyde;propane
CID 142055613
tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate
CID 159057903
lithium;hydride;2-phenylacetaldehyde
CID 173089556

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxysulfanylphenyl)acetaldehyde?
The IUPAC name of 2-(4-hydroxysulfanylphenyl)acetaldehyde (CID 145196892) is 2-(4-hydroxysulfanylphenyl)acetaldehyde.
What is the SMILES notation for 2-(4-hydroxysulfanylphenyl)acetaldehyde?
The canonical SMILES for 2-(4-hydroxysulfanylphenyl)acetaldehyde is O=CCc1ccc(SO)cc1.
What is the InChIKey of 2-(4-hydroxysulfanylphenyl)acetaldehyde?
The InChIKey is UGLBAJKLUIRFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S/c9-6-5-7-1-3-8(11-10)4-2-7/h1-4,6,10H,5H2.
What are the key properties of 2-(4-hydroxysulfanylphenyl)acetaldehyde?
2-(4-hydroxysulfanylphenyl)acetaldehyde has a molecular weight of 168.22 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxysulfanylphenyl)acetaldehyde is sourced from PubChem (CID 145196892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).