2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide

C11H12N2O4S — CID 114234657

IUPAC2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C11H12N2O4S/c1-12(2)11(15)7-18-10-4-3-9(13(16)17)5-8(10)6-14/h3-6H,7H2,1-2H3
InChIKeyZPJZQACLEAYLDA-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.59
Rot. Bonds5

About 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide

2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide (PubChem CID 114234657) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide
PubChem CID114234657
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C11H12N2O4S/c1-12(2)11(15)7-18-10-4-3-9(13(16)17)5-8(10)6-14/h3-6H,7H2,1-2H3
InChIKeyZPJZQACLEAYLDA-UHFFFAOYSA-N
XLogP1.59
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide?
The IUPAC name of 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide (CID 114234657) is 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide.
What is the SMILES notation for 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide?
The canonical SMILES for 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide is CN(C)C(=O)CSc1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide?
The InChIKey is ZPJZQACLEAYLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-12(2)11(15)7-18-10-4-3-9(13(16)17)5-8(10)6-14/h3-6H,7H2,1-2H3.
What are the key properties of 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide?
2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide has a molecular weight of 268.29 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide is sourced from PubChem (CID 114234657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).