1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone

C13H16BrNO4S — CID 116541656

IUPAC1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone
SMILESCCSCCCOc1c(C(C)=O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrNO4S/c1-3-20-6-4-5-19-13-11(9(2)16)7-10(14)8-12(13)15(17)18/h7-8H,3-6H2,1-2H3
InChIKeyYWZBPJTXBCSSPM-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.08
Rot. Bonds8

About 1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone

1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone (PubChem CID 116541656) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone
PubChem CID116541656
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone
SMILESCCSCCCOc1c(C(C)=O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrNO4S/c1-3-20-6-4-5-19-13-11(9(2)16)7-10(14)8-12(13)15(17)18/h7-8H,3-6H2,1-2H3
InChIKeyYWZBPJTXBCSSPM-UHFFFAOYSA-N
XLogP4.08
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone 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-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone
CID 116541744
1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone
CID 116541667
1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanone
CID 116541806
2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile
CID 116541707
1-[5-bromo-3-nitro-2-(2-thiophen-3-ylethoxy)phenyl]ethanone
CID 116541771
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone
CID 106704907
2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid
CID 116541760
1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanone
CID 116541801
1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone
CID 116541787
1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone
CID 116541742
1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone
CID 116541767
1-[5-bromo-3-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]ethanone
CID 116541782

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone (CID 116541656) is 1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone is CCSCCCOc1c(C(C)=O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone?
The InChIKey is YWZBPJTXBCSSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-3-20-6-4-5-19-13-11(9(2)16)7-10(14)8-12(13)15(17)18/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone?
1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone has a molecular weight of 362.25 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone is sourced from PubChem (CID 116541656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).