1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone

C9H10N2O3S — CID 133063236

IUPAC1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone
SMILESCSc1ccc(N)c([N+](=O)[O-])c1C(C)=O
InChIInChI=1S/C9H10N2O3S/c1-5(12)8-7(15-2)4-3-6(10)9(8)11(13)14/h3-4H,10H2,1-2H3
InChIKeyGIHVIBJGKJJGQM-UHFFFAOYSA-N
MW226.26 g/mol
LogP2.10
Rot. Bonds3

About 1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone

1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone (PubChem CID 133063236) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone
PubChem CID133063236
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone
SMILESCSc1ccc(N)c([N+](=O)[O-])c1C(C)=O
InChIInChI=1S/C9H10N2O3S/c1-5(12)8-7(15-2)4-3-6(10)9(8)11(13)14/h3-4H,10H2,1-2H3
InChIKeyGIHVIBJGKJJGQM-UHFFFAOYSA-N
XLogP2.10
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone?
The IUPAC name of 1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone (CID 133063236) is 1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone is CSc1ccc(N)c([N+](=O)[O-])c1C(C)=O.
What is the InChIKey of 1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone?
The InChIKey is GIHVIBJGKJJGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-5(12)8-7(15-2)4-3-6(10)9(8)11(13)14/h3-4H,10H2,1-2H3.
What are the key properties of 1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone?
1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone has a molecular weight of 226.26 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone is sourced from PubChem (CID 133063236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).