4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde

C10H11NO4S — CID 63803385

IUPAC4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde
SMILESCOCCSc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4S/c1-15-4-5-16-10-3-2-8(7-12)6-9(10)11(13)14/h2-3,6-7H,4-5H2,1H3
InChIKeyIEYXUGFEJHEETB-UHFFFAOYSA-N
MW241.27 g/mol
LogP2.15
Rot. Bonds6

About 4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde

4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde (PubChem CID 63803385) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde
PubChem CID63803385
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde
SMILESCOCCSc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4S/c1-15-4-5-16-10-3-2-8(7-12)6-9(10)11(13)14/h2-3,6-7H,4-5H2,1H3
InChIKeyIEYXUGFEJHEETB-UHFFFAOYSA-N
XLogP2.15
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-(2-methoxyethylsulfanyl)benzaldehyde
CID 63803553
2-(4-formyl-2-nitrophenyl)sulfanylacetic acid
CID 597325
N-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide
CID 114234644
4-methoxy-3-nitrobenzaldehyde
CID 700608
4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde
CID 83105463
3-nitro-4-propoxybenzaldehyde
CID 28690176
4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde
CID 9112021
(4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate
CID 9111101
N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide
CID 77008653
2-(4-methyl-2-nitrophenyl)sulfanylethanol
CID 43446267
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate
CID 131637549

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde?
The IUPAC name of 4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde (CID 63803385) is 4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde is COCCSc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde?
The InChIKey is IEYXUGFEJHEETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-15-4-5-16-10-3-2-8(7-12)6-9(10)11(13)14/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde?
4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde has a molecular weight of 241.27 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde is sourced from PubChem (CID 63803385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).