5-methylsulfanyl-2-nitrobenzamide

C8H8N2O3S — CID 43091237

IUPAC5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(N)=O)c1
InChIInChI=1S/C8H8N2O3S/c1-14-5-2-3-7(10(12)13)6(4-5)8(9)11/h2-4H,1H3,(H2,9,11)
InChIKeyKXVRDSWMORGNGV-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.42
Rot. Bonds3

About 5-methylsulfanyl-2-nitrobenzamide

5-methylsulfanyl-2-nitrobenzamide (PubChem CID 43091237) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is 5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound Name5-methylsulfanyl-2-nitrobenzamide
PubChem CID43091237
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(N)=O)c1
InChIInChI=1S/C8H8N2O3S/c1-14-5-2-3-7(10(12)13)6(4-5)8(9)11/h2-4H,1H3,(H2,9,11)
InChIKeyKXVRDSWMORGNGV-UHFFFAOYSA-N
XLogP1.42
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
N-(2-amino-2-oxoethoxy)-5-methylsulfanyl-2-nitrobenzamide
CID 112550884
1-(5-methylsulfanyl-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide
CID 78884446
[(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119411515
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate
CID 103879308
N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27020308
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 79031447
1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one
CID 170836497
5-methylsulfanyl-2-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 35353392
N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27872989

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of 5-methylsulfanyl-2-nitrobenzamide (CID 43091237) is 5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for 5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for 5-methylsulfanyl-2-nitrobenzamide is CSc1ccc([N+](=O)[O-])c(C(N)=O)c1.
What is the InChIKey of 5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is KXVRDSWMORGNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S/c1-14-5-2-3-7(10(12)13)6(4-5)8(9)11/h2-4H,1H3,(H2,9,11).
What are the key properties of 5-methylsulfanyl-2-nitrobenzamide?
5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 212.23 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 43091237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).