1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone

C15H13NO4S — CID 104613928

IUPAC1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone
SMILESCOc1ccccc1Sc1ccc([N+](=O)[O-])c(C(C)=O)c1
InChIInChI=1S/C15H13NO4S/c1-10(17)12-9-11(7-8-13(12)16(18)19)21-15-6-4-3-5-14(15)20-2/h3-9H,1-2H3
InChIKeyFTGGDRDQUUCLOT-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.96
Rot. Bonds5

About 1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone

1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone (PubChem CID 104613928) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone
PubChem CID104613928
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone
SMILESCOc1ccccc1Sc1ccc([N+](=O)[O-])c(C(C)=O)c1
InChIInChI=1S/C15H13NO4S/c1-10(17)12-9-11(7-8-13(12)16(18)19)21-15-6-4-3-5-14(15)20-2/h3-9H,1-2H3
InChIKeyFTGGDRDQUUCLOT-UHFFFAOYSA-N
XLogP3.96
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-amino-5-(2-methoxyphenyl)sulfanylphenyl]ethanone
CID 104613424
1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone
CID 104613917
1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone
CID 104613933
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone
CID 91416807
1-[5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 104613962
1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
CID 104613924
methyl 2-(3-acetyl-4-nitrophenyl)propanoate
CID 57255171
1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 106923047
4-(3-methoxy-4-nitrophenyl)sulfanylphenol
CID 63675664
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone
CID 104613942

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone (CID 104613928) is 1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone is COc1ccccc1Sc1ccc([N+](=O)[O-])c(C(C)=O)c1.
What is the InChIKey of 1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone?
The InChIKey is FTGGDRDQUUCLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-10(17)12-9-11(7-8-13(12)16(18)19)21-15-6-4-3-5-14(15)20-2/h3-9H,1-2H3.
What are the key properties of 1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone?
1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone has a molecular weight of 303.34 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).