2-(4-methylsulfanylphenyl)-2-(2-sulfanylphenyl)acetaldehyde

C15H14OS2 — CID 160958251

IUPAC2-(4-methylsulfanylphenyl)-2-(2-sulfanylphenyl)acetaldehyde
SMILESCSc1ccc(C(C=O)c2ccccc2S)cc1
InChIInChI=1S/C15H14OS2/c1-18-12-8-6-11(7-9-12)14(10-16)13-4-2-3-5-15(13)17/h2-10,14,17H,1H3
InChIKeyDIWZQGNKMDTTIV-UHFFFAOYSA-N
MW274.41 g/mol
LogP4.03
Rot. Bonds4

About 2-(4-methylsulfanylphenyl)-2-(2-sulfanylphenyl)acetaldehyde

2-(4-methylsulfanylphenyl)-2-(2-sulfanylphenyl)acetaldehyde (PubChem CID 160958251) has the molecular formula C15H14OS2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-2-(2-sulfanylphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-2-(2-sulfanylphenyl)acetaldehyde
PubChem CID160958251
Molecular FormulaC15H14OS2
Molecular Weight274.41 g/mol
Exact Mass274.05
IUPAC Name2-(4-methylsulfanylphenyl)-2-(2-sulfanylphenyl)acetaldehyde
SMILESCSc1ccc(C(C=O)c2ccccc2S)cc1
InChIInChI=1S/C15H14OS2/c1-18-12-8-6-11(7-9-12)14(10-16)13-4-2-3-5-15(13)17/h2-10,14,17H,1H3
InChIKeyDIWZQGNKMDTTIV-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-2-(2-sulfanylphenyl)acetaldehyde?
The IUPAC name of 2-(4-methylsulfanylphenyl)-2-(2-sulfanylphenyl)acetaldehyde (CID 160958251) is 2-(4-methylsulfanylphenyl)-2-(2-sulfanylphenyl)acetaldehyde.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-2-(2-sulfanylphenyl)acetaldehyde?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-2-(2-sulfanylphenyl)acetaldehyde is CSc1ccc(C(C=O)c2ccccc2S)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-2-(2-sulfanylphenyl)acetaldehyde?
The InChIKey is DIWZQGNKMDTTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14OS2/c1-18-12-8-6-11(7-9-12)14(10-16)13-4-2-3-5-15(13)17/h2-10,14,17H,1H3.
What are the key properties of 2-(4-methylsulfanylphenyl)-2-(2-sulfanylphenyl)acetaldehyde?
2-(4-methylsulfanylphenyl)-2-(2-sulfanylphenyl)acetaldehyde has a molecular weight of 274.41 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-2-(2-sulfanylphenyl)acetaldehyde is sourced from PubChem (CID 160958251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).