2-(2-methylphenyl)-2-sulfanylacetaldehyde

C9H10OS — CID 173459115

IUPAC2-(2-methylphenyl)-2-sulfanylacetaldehyde
SMILESCc1ccccc1C(S)C=O
InChIInChI=1S/C9H10OS/c1-7-4-2-3-5-8(7)9(11)6-10/h2-6,9,11H,1H3
InChIKeyCOVHTTQGFICJLM-UHFFFAOYSA-N
MW166.25 g/mol
LogP2.16
Rot. Bonds2

About 2-(2-methylphenyl)-2-sulfanylacetaldehyde

2-(2-methylphenyl)-2-sulfanylacetaldehyde (PubChem CID 173459115) has the molecular formula C9H10OS and a molecular weight of 166.25 g/mol. Its IUPAC name is 2-(2-methylphenyl)-2-sulfanylacetaldehyde.

Molecular Properties

Compound Name2-(2-methylphenyl)-2-sulfanylacetaldehyde
PubChem CID173459115
Molecular FormulaC9H10OS
Molecular Weight166.25 g/mol
Exact Mass166.05
IUPAC Name2-(2-methylphenyl)-2-sulfanylacetaldehyde
SMILESCc1ccccc1C(S)C=O
InChIInChI=1S/C9H10OS/c1-7-4-2-3-5-8(7)9(11)6-10/h2-6,9,11H,1H3
InChIKeyCOVHTTQGFICJLM-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(2-methylphenyl)-2-sulfanylacetaldehyde 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-hydroxy-2-(2-methylphenyl)acetaldehyde
CID 22607874
3,3,3-trifluoro-2-(2-methylphenyl)propanal
CID 84776669
2-(2-methylphenyl)-2-phenylacetaldehyde
CID 76507098
4,4-dimethyl-2-(2-methylphenyl)pentanal
CID 87081066
methanol;2-phenyl-2-sulfanylacetaldehyde
CID 177056526
acetic acid;(2-methylphenyl)methanediol
CID 71361235
2-(2-methylphenyl)hex-5-enal
CID 154302284
ethyl 2-(2-methylphenyl)-3-oxopropanoate
CID 13330266
3,3-dimethoxy-2-(2-methylphenyl)-3-phenylpropanal
CID 174938822
4-(2-methylphenyl)pentanal
CID 88619188
bis(1-methyl-2-propan-2-ylbenzene);toluene
CID 162261210
2-(2-methylphenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde
CID 18792689

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-2-sulfanylacetaldehyde?
The IUPAC name of 2-(2-methylphenyl)-2-sulfanylacetaldehyde (CID 173459115) is 2-(2-methylphenyl)-2-sulfanylacetaldehyde.
What is the SMILES notation for 2-(2-methylphenyl)-2-sulfanylacetaldehyde?
The canonical SMILES for 2-(2-methylphenyl)-2-sulfanylacetaldehyde is Cc1ccccc1C(S)C=O.
What is the InChIKey of 2-(2-methylphenyl)-2-sulfanylacetaldehyde?
The InChIKey is COVHTTQGFICJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-7-4-2-3-5-8(7)9(11)6-10/h2-6,9,11H,1H3.
What are the key properties of 2-(2-methylphenyl)-2-sulfanylacetaldehyde?
2-(2-methylphenyl)-2-sulfanylacetaldehyde has a molecular weight of 166.25 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-2-sulfanylacetaldehyde is sourced from PubChem (CID 173459115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).