2-[2,6-dimethyl-4-(4-methylphenyl)sulfanylphenyl]acetaldehyde

C17H18OS — CID 87392300

IUPAC2-[2,6-dimethyl-4-(4-methylphenyl)sulfanylphenyl]acetaldehyde
SMILESCc1ccc(Sc2cc(C)c(CC=O)c(C)c2)cc1
InChIInChI=1S/C17H18OS/c1-12-4-6-15(7-5-12)19-16-10-13(2)17(8-9-18)14(3)11-16/h4-7,9-11H,8H2,1-3H3
InChIKeyNJYATXOKTCVPBR-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.50
Rot. Bonds4

About 2-[2,6-dimethyl-4-(4-methylphenyl)sulfanylphenyl]acetaldehyde

2-[2,6-dimethyl-4-(4-methylphenyl)sulfanylphenyl]acetaldehyde (PubChem CID 87392300) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-(4-methylphenyl)sulfanylphenyl]acetaldehyde.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-(4-methylphenyl)sulfanylphenyl]acetaldehyde
PubChem CID87392300
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name2-[2,6-dimethyl-4-(4-methylphenyl)sulfanylphenyl]acetaldehyde
SMILESCc1ccc(Sc2cc(C)c(CC=O)c(C)c2)cc1
InChIInChI=1S/C17H18OS/c1-12-4-6-15(7-5-12)19-16-10-13(2)17(8-9-18)14(3)11-16/h4-7,9-11H,8H2,1-3H3
InChIKeyNJYATXOKTCVPBR-UHFFFAOYSA-N
XLogP4.50
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 ≤ 54.50
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-[2,6-dimethyl-4-(4-methylphenyl)sulfanylphenyl]acetaldehyde?
The IUPAC name of 2-[2,6-dimethyl-4-(4-methylphenyl)sulfanylphenyl]acetaldehyde (CID 87392300) is 2-[2,6-dimethyl-4-(4-methylphenyl)sulfanylphenyl]acetaldehyde.
What is the SMILES notation for 2-[2,6-dimethyl-4-(4-methylphenyl)sulfanylphenyl]acetaldehyde?
The canonical SMILES for 2-[2,6-dimethyl-4-(4-methylphenyl)sulfanylphenyl]acetaldehyde is Cc1ccc(Sc2cc(C)c(CC=O)c(C)c2)cc1.
What is the InChIKey of 2-[2,6-dimethyl-4-(4-methylphenyl)sulfanylphenyl]acetaldehyde?
The InChIKey is NJYATXOKTCVPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS/c1-12-4-6-15(7-5-12)19-16-10-13(2)17(8-9-18)14(3)11-16/h4-7,9-11H,8H2,1-3H3.
What are the key properties of 2-[2,6-dimethyl-4-(4-methylphenyl)sulfanylphenyl]acetaldehyde?
2-[2,6-dimethyl-4-(4-methylphenyl)sulfanylphenyl]acetaldehyde has a molecular weight of 270.40 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-(4-methylphenyl)sulfanylphenyl]acetaldehyde is sourced from PubChem (CID 87392300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).