2-(2-methylsulfanylphenyl)-5-nitrothiobenzaldehyde

C14H11NO2S2 — CID 18669035

IUPAC2-(2-methylsulfanylphenyl)-5-nitrothiobenzaldehyde
SMILESCSc1ccccc1-c1ccc([N+](=O)[O-])cc1C=S
InChIInChI=1S/C14H11NO2S2/c1-19-14-5-3-2-4-13(14)12-7-6-11(15(16)17)8-10(12)9-18/h2-9H,1H3
InChIKeyHRWJAFFGGRIBKD-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.33
Rot. Bonds4

About 2-(2-methylsulfanylphenyl)-5-nitrothiobenzaldehyde

2-(2-methylsulfanylphenyl)-5-nitrothiobenzaldehyde (PubChem CID 18669035) has the molecular formula C14H11NO2S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(2-methylsulfanylphenyl)-5-nitrothiobenzaldehyde.

Molecular Properties

Compound Name2-(2-methylsulfanylphenyl)-5-nitrothiobenzaldehyde
PubChem CID18669035
Molecular FormulaC14H11NO2S2
Molecular Weight289.38 g/mol
Exact Mass289.02
IUPAC Name2-(2-methylsulfanylphenyl)-5-nitrothiobenzaldehyde
SMILESCSc1ccccc1-c1ccc([N+](=O)[O-])cc1C=S
InChIInChI=1S/C14H11NO2S2/c1-19-14-5-3-2-4-13(14)12-7-6-11(15(16)17)8-10(12)9-18/h2-9H,1H3
InChIKeyHRWJAFFGGRIBKD-UHFFFAOYSA-N
XLogP4.33
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(2-methylsulfanylphenyl)-5-nitrothiobenzaldehyde 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

1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene
CID 22285277
2-(2-formylphenyl)-5-nitrobenzaldehyde
CID 102487108
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
CID 171976395
2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene
CID 107088524
1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea
CID 2956868
2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene
CID 154507132
2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
CID 7294988
2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene
CID 134093629
1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341
2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide
CID 61042259
2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide
CID 7295014

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylphenyl)-5-nitrothiobenzaldehyde?
The IUPAC name of 2-(2-methylsulfanylphenyl)-5-nitrothiobenzaldehyde (CID 18669035) is 2-(2-methylsulfanylphenyl)-5-nitrothiobenzaldehyde.
What is the SMILES notation for 2-(2-methylsulfanylphenyl)-5-nitrothiobenzaldehyde?
The canonical SMILES for 2-(2-methylsulfanylphenyl)-5-nitrothiobenzaldehyde is CSc1ccccc1-c1ccc([N+](=O)[O-])cc1C=S.
What is the InChIKey of 2-(2-methylsulfanylphenyl)-5-nitrothiobenzaldehyde?
The InChIKey is HRWJAFFGGRIBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S2/c1-19-14-5-3-2-4-13(14)12-7-6-11(15(16)17)8-10(12)9-18/h2-9H,1H3.
What are the key properties of 2-(2-methylsulfanylphenyl)-5-nitrothiobenzaldehyde?
2-(2-methylsulfanylphenyl)-5-nitrothiobenzaldehyde has a molecular weight of 289.38 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylphenyl)-5-nitrothiobenzaldehyde is sourced from PubChem (CID 18669035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).