2-(4-methylphenyl)sulfanylacetaldehyde

C9H10OS — CID 11041082

IUPAC2-(4-methylphenyl)sulfanylacetaldehyde
SMILESCc1ccc(SCC=O)cc1
InChIInChI=1S/C9H10OS/c1-8-2-4-9(5-3-8)11-7-6-10/h2-6H,7H2,1H3
InChIKeyRTAKPQOQTJZWBG-UHFFFAOYSA-N
MW166.24 g/mol
LogP2.29
Rot. Bonds3

About 2-(4-methylphenyl)sulfanylacetaldehyde

2-(4-methylphenyl)sulfanylacetaldehyde (PubChem CID 11041082) has the molecular formula C9H10OS and a molecular weight of 166.24 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanylacetaldehyde.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanylacetaldehyde
PubChem CID11041082
Molecular FormulaC9H10OS
Molecular Weight166.24 g/mol
Exact Mass166.05
IUPAC Name2-(4-methylphenyl)sulfanylacetaldehyde
SMILESCc1ccc(SCC=O)cc1
InChIInChI=1S/C9H10OS/c1-8-2-4-9(5-3-8)11-7-6-10/h2-6H,7H2,1H3
InChIKeyRTAKPQOQTJZWBG-UHFFFAOYSA-N
XLogP2.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzene, 1-methyl-4-(methylthio)-
CID 69334
4-(Methylthio)benzaldehyde
CID 76985
2-(Methylthiomethyl)-3-phenyl-2-propenal
CID 20381858
2-[(4-Methylphenyl)sulfanyl]acetic acid
CID 59545
(p-Tolylsulphonyl)acetone
CID 79327
3-((4-Methylphenyl)thio)propionic acid
CID 83694
S-(4-Methylphenyl) ethanethioate
CID 82629
4-(Ethylthio)toluene
CID 136431
Ethanol, 2-[(4-methylphenyl)thio]-
CID 83313
Mecaptid
CID 168679
Acetamide, 2-(p-tolylthio)-
CID 51918
2-(Benzylsulfanyl)acetaldehyde
CID 244080

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanylacetaldehyde?
The IUPAC name of 2-(4-methylphenyl)sulfanylacetaldehyde (CID 11041082) is 2-(4-methylphenyl)sulfanylacetaldehyde.
What is the SMILES notation for 2-(4-methylphenyl)sulfanylacetaldehyde?
The canonical SMILES for 2-(4-methylphenyl)sulfanylacetaldehyde is Cc1ccc(SCC=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanylacetaldehyde?
The InChIKey is RTAKPQOQTJZWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-8-2-4-9(5-3-8)11-7-6-10/h2-6H,7H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanylacetaldehyde?
2-(4-methylphenyl)sulfanylacetaldehyde has a molecular weight of 166.24 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanylacetaldehyde is sourced from PubChem (CID 11041082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).