4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde

C15H13NO3S — CID 9112021

IUPAC4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde
SMILESCc1ccc(C)c(Sc2ccc(C=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13NO3S/c1-10-3-4-11(2)15(7-10)20-14-6-5-12(9-17)8-13(14)16(18)19/h3-9H,1-2H3
InChIKeyJRUGKUBMZHCVCF-UHFFFAOYSA-N
MW287.34 g/mol
LogP4.18
Rot. Bonds4

About 4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde

4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde (PubChem CID 9112021) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde
PubChem CID9112021
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde
SMILESCc1ccc(C)c(Sc2ccc(C=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13NO3S/c1-10-3-4-11(2)15(7-10)20-14-6-5-12(9-17)8-13(14)16(18)19/h3-9H,1-2H3
InChIKeyJRUGKUBMZHCVCF-UHFFFAOYSA-N
XLogP4.18
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde?
The IUPAC name of 4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde (CID 9112021) is 4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde?
The canonical SMILES for 4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde is Cc1ccc(C)c(Sc2ccc(C=O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde?
The InChIKey is JRUGKUBMZHCVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-10-3-4-11(2)15(7-10)20-14-6-5-12(9-17)8-13(14)16(18)19/h3-9H,1-2H3.
What are the key properties of 4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde?
4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde has a molecular weight of 287.34 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde is sourced from PubChem (CID 9112021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).