1-(2-methylsulfanyl-5-nitrophenyl)ethanone

C9H9NO3S — CID 607341

IUPAC1-(2-methylsulfanyl-5-nitrophenyl)ethanone
SMILESCSc1ccc([N+](=O)[O-])cc1C(C)=O
InChIInChI=1S/C9H9NO3S/c1-6(11)8-5-7(10(12)13)3-4-9(8)14-2/h3-5H,1-2H3
InChIKeyJUSPIIZYFLLBBK-UHFFFAOYSA-N
MW211.24 g/mol
LogP2.52
Rot. Bonds3

About 1-(2-methylsulfanyl-5-nitrophenyl)ethanone

1-(2-methylsulfanyl-5-nitrophenyl)ethanone (PubChem CID 607341) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 1-(2-methylsulfanyl-5-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(2-methylsulfanyl-5-nitrophenyl)ethanone
PubChem CID607341
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name1-(2-methylsulfanyl-5-nitrophenyl)ethanone
SMILESCSc1ccc([N+](=O)[O-])cc1C(C)=O
InChIInChI=1S/C9H9NO3S/c1-6(11)8-5-7(10(12)13)3-4-9(8)14-2/h3-5H,1-2H3
InChIKeyJUSPIIZYFLLBBK-UHFFFAOYSA-N
XLogP2.52
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
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

1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one
CID 170836459
1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone
CID 66106042
1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one
CID 170836456
1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone
CID 102925074
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
CID 171976395
1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone
CID 133063236
2-(2-acetyl-4-nitrophenoxy)-N,N-dimethylpropanamide
CID 116541587
2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate
CID 22133701
2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide
CID 61042259
2-(2-acetyl-4-nitrophenoxy)propanenitrile
CID 116541633
2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene
CID 154507132

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanyl-5-nitrophenyl)ethanone?
The IUPAC name of 1-(2-methylsulfanyl-5-nitrophenyl)ethanone (CID 607341) is 1-(2-methylsulfanyl-5-nitrophenyl)ethanone.
What is the SMILES notation for 1-(2-methylsulfanyl-5-nitrophenyl)ethanone?
The canonical SMILES for 1-(2-methylsulfanyl-5-nitrophenyl)ethanone is CSc1ccc([N+](=O)[O-])cc1C(C)=O.
What is the InChIKey of 1-(2-methylsulfanyl-5-nitrophenyl)ethanone?
The InChIKey is JUSPIIZYFLLBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-6(11)8-5-7(10(12)13)3-4-9(8)14-2/h3-5H,1-2H3.
What are the key properties of 1-(2-methylsulfanyl-5-nitrophenyl)ethanone?
1-(2-methylsulfanyl-5-nitrophenyl)ethanone has a molecular weight of 211.24 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanyl-5-nitrophenyl)ethanone is sourced from PubChem (CID 607341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).