2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzaldehyde

C15H13ClOS — CID 63803719

IUPAC2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzaldehyde
SMILESCc1ccc(C)c(Sc2cccc(Cl)c2C=O)c1
InChIInChI=1S/C15H13ClOS/c1-10-6-7-11(2)15(8-10)18-14-5-3-4-13(16)12(14)9-17/h3-9H,1-2H3
InChIKeyYLPCEELKDZMEMD-UHFFFAOYSA-N
MW276.79 g/mol
LogP4.92
Rot. Bonds3

About 2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzaldehyde

2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzaldehyde (PubChem CID 63803719) has the molecular formula C15H13ClOS and a molecular weight of 276.79 g/mol. Its IUPAC name is 2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzaldehyde
PubChem CID63803719
Molecular FormulaC15H13ClOS
Molecular Weight276.79 g/mol
Exact Mass276.04
IUPAC Name2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzaldehyde
SMILESCc1ccc(C)c(Sc2cccc(Cl)c2C=O)c1
InChIInChI=1S/C15H13ClOS/c1-10-6-7-11(2)15(8-10)18-14-5-3-4-13(16)12(14)9-17/h3-9H,1-2H3
InChIKeyYLPCEELKDZMEMD-UHFFFAOYSA-N
XLogP4.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 54.92
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-chloro-6-(2,5-dimethylphenyl)sulfanylbenzaldehyde?
The IUPAC name of 2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzaldehyde (CID 63803719) is 2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzaldehyde.
What is the SMILES notation for 2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzaldehyde?
The canonical SMILES for 2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzaldehyde is Cc1ccc(C)c(Sc2cccc(Cl)c2C=O)c1.
What is the InChIKey of 2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzaldehyde?
The InChIKey is YLPCEELKDZMEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClOS/c1-10-6-7-11(2)15(8-10)18-14-5-3-4-13(16)12(14)9-17/h3-9H,1-2H3.
What are the key properties of 2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzaldehyde?
2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzaldehyde has a molecular weight of 276.79 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzaldehyde is sourced from PubChem (CID 63803719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).