2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde

C9H9NO4S — CID 56766555

IUPAC2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde
SMILESCOc1cc([N+](=O)[O-])ccc1SCC=O
InChIInChI=1S/C9H9NO4S/c1-14-8-6-7(10(12)13)2-3-9(8)15-5-4-11/h2-4,6H,5H2,1H3
InChIKeyRMNFMSXULFUEDV-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.89
Rot. Bonds5

About 2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde

2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde (PubChem CID 56766555) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde.

Molecular Properties

Compound Name2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde
PubChem CID56766555
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde
SMILESCOc1cc([N+](=O)[O-])ccc1SCC=O
InChIInChI=1S/C9H9NO4S/c1-14-8-6-7(10(12)13)2-3-9(8)15-5-4-11/h2-4,6H,5H2,1H3
InChIKeyRMNFMSXULFUEDV-UHFFFAOYSA-N
XLogP1.89
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.89
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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Related Compounds

1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene
CID 156566136
2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760
2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene
CID 121255451
2-methoxy-4-nitrobenzaldehyde
CID 2759599
3-(2-methoxy-5-nitrophenoxy)propanal
CID 63038722
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
ethane;2-methoxy-4-nitrophenol
CID 91188946
3-(2-methoxy-4-nitrophenyl)prop-2-enal
CID 169459664
2-methoxy-4-nitrobenzenethiol
CID 22148741
1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene
CID 161045341
1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol
CID 170818557

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde?
The IUPAC name of 2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde (CID 56766555) is 2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde.
What is the SMILES notation for 2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde?
The canonical SMILES for 2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde is COc1cc([N+](=O)[O-])ccc1SCC=O.
What is the InChIKey of 2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde?
The InChIKey is RMNFMSXULFUEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-14-8-6-7(10(12)13)2-3-9(8)15-5-4-11/h2-4,6H,5H2,1H3.
What are the key properties of 2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde?
2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde has a molecular weight of 227.24 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde is sourced from PubChem (CID 56766555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).