2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]benzaldehyde

C17H18OS — CID 4275642

IUPAC2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]benzaldehyde
SMILESCc1cc(C=O)c(C)c(CSc2ccccc2C)c1
InChIInChI=1S/C17H18OS/c1-12-8-15(10-18)14(3)16(9-12)11-19-17-7-5-4-6-13(17)2/h4-10H,11H2,1-3H3
InChIKeyQCJBMFMZKZWTAQ-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.72
Rot. Bonds4

About 2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]benzaldehyde

2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]benzaldehyde (PubChem CID 4275642) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]benzaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]benzaldehyde
PubChem CID4275642
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]benzaldehyde
SMILESCc1cc(C=O)c(C)c(CSc2ccccc2C)c1
InChIInChI=1S/C17H18OS/c1-12-8-15(10-18)14(3)16(9-12)11-19-17-7-5-4-6-13(17)2/h4-10H,11H2,1-3H3
InChIKeyQCJBMFMZKZWTAQ-UHFFFAOYSA-N
XLogP4.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]benzaldehyde?
The IUPAC name of 2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]benzaldehyde (CID 4275642) is 2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]benzaldehyde.
What is the SMILES notation for 2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]benzaldehyde?
The canonical SMILES for 2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]benzaldehyde is Cc1cc(C=O)c(C)c(CSc2ccccc2C)c1.
What is the InChIKey of 2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]benzaldehyde?
The InChIKey is QCJBMFMZKZWTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS/c1-12-8-15(10-18)14(3)16(9-12)11-19-17-7-5-4-6-13(17)2/h4-10H,11H2,1-3H3.
What are the key properties of 2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]benzaldehyde?
2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]benzaldehyde has a molecular weight of 270.40 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]benzaldehyde is sourced from PubChem (CID 4275642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).