5-methoxy-3-nitro-2-sulfanylbenzaldehyde

C8H7NO4S — CID 139830624

IUPAC5-methoxy-3-nitro-2-sulfanylbenzaldehyde
SMILESCOc1cc(C=O)c(S)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO4S/c1-13-6-2-5(4-10)8(14)7(3-6)9(11)12/h2-4,14H,1H3
InChIKeyYJCMUOBLDGXSOK-UHFFFAOYSA-N
MW213.21 g/mol
LogP1.70
Rot. Bonds3

About 5-methoxy-3-nitro-2-sulfanylbenzaldehyde

5-methoxy-3-nitro-2-sulfanylbenzaldehyde (PubChem CID 139830624) has the molecular formula C8H7NO4S and a molecular weight of 213.21 g/mol. Its IUPAC name is 5-methoxy-3-nitro-2-sulfanylbenzaldehyde.

Molecular Properties

Compound Name5-methoxy-3-nitro-2-sulfanylbenzaldehyde
PubChem CID139830624
Molecular FormulaC8H7NO4S
Molecular Weight213.21 g/mol
Exact Mass213.01
IUPAC Name5-methoxy-3-nitro-2-sulfanylbenzaldehyde
SMILESCOc1cc(C=O)c(S)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO4S/c1-13-6-2-5(4-10)8(14)7(3-6)9(11)12/h2-4,14H,1H3
InChIKeyYJCMUOBLDGXSOK-UHFFFAOYSA-N
XLogP1.70
TPSA69.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 51.70
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-methoxy-3-nitro-2-sulfanylbenzaldehyde 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-formyl-5-methoxy-2-nitrobenzoyl chloride
CID 171023119
sodium 4-methoxy-2-nitrobenzenethiol
CID 23676641
2-acetyl-4-methoxy-6-nitrobenzaldehyde
CID 171022621
2-(4-methoxyphenyl)-3-nitrobenzaldehyde
CID 174417742
methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol
CID 160701549
4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde
CID 177352375
N-(3-formyl-5-methoxy-2-nitrophenyl)acetamide
CID 141315370
2-fluoro-1,5-dimethoxy-3-nitrobenzene
CID 15324514
methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate
CID 171024296
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
1-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]-4-methoxy-2-nitrobenzene
CID 25050646
2-fluoro-5-methoxy-1-methyl-3-nitrobenzene
CID 118816436

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-nitro-2-sulfanylbenzaldehyde?
The IUPAC name of 5-methoxy-3-nitro-2-sulfanylbenzaldehyde (CID 139830624) is 5-methoxy-3-nitro-2-sulfanylbenzaldehyde.
What is the SMILES notation for 5-methoxy-3-nitro-2-sulfanylbenzaldehyde?
The canonical SMILES for 5-methoxy-3-nitro-2-sulfanylbenzaldehyde is COc1cc(C=O)c(S)c([N+](=O)[O-])c1.
What is the InChIKey of 5-methoxy-3-nitro-2-sulfanylbenzaldehyde?
The InChIKey is YJCMUOBLDGXSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4S/c1-13-6-2-5(4-10)8(14)7(3-6)9(11)12/h2-4,14H,1H3.
What are the key properties of 5-methoxy-3-nitro-2-sulfanylbenzaldehyde?
5-methoxy-3-nitro-2-sulfanylbenzaldehyde has a molecular weight of 213.21 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-nitro-2-sulfanylbenzaldehyde is sourced from PubChem (CID 139830624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).