9-(3-bromo-5-nitrophenoxy)nonane-1-thiol

C15H22BrNO3S — CID 103589603

IUPAC9-(3-bromo-5-nitrophenoxy)nonane-1-thiol
SMILESO=[N+]([O-])c1cc(Br)cc(OCCCCCCCCCS)c1
InChIInChI=1S/C15H22BrNO3S/c16-13-10-14(17(18)19)12-15(11-13)20-8-6-4-2-1-3-5-7-9-21/h10-12,21H,1-9H2
InChIKeyNUZMCKGAHKKNTG-UHFFFAOYSA-N
MW376.32 g/mol
LogP5.40
Rot. Bonds11

About 9-(3-bromo-5-nitrophenoxy)nonane-1-thiol

9-(3-bromo-5-nitrophenoxy)nonane-1-thiol (PubChem CID 103589603) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is 9-(3-bromo-5-nitrophenoxy)nonane-1-thiol.

Molecular Properties

Compound Name9-(3-bromo-5-nitrophenoxy)nonane-1-thiol
PubChem CID103589603
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Name9-(3-bromo-5-nitrophenoxy)nonane-1-thiol
SMILESO=[N+]([O-])c1cc(Br)cc(OCCCCCCCCCS)c1
InChIInChI=1S/C15H22BrNO3S/c16-13-10-14(17(18)19)12-15(11-13)20-8-6-4-2-1-3-5-7-9-21/h10-12,21H,1-9H2
InChIKeyNUZMCKGAHKKNTG-UHFFFAOYSA-N
XLogP5.40
TPSA52.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.32
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 9-(3-bromo-5-nitrophenoxy)nonane-1-thiol 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-bromo-3-(5-chloropentoxy)-5-nitrobenzene
CID 103588512
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
2-(3-bromo-5-nitrophenoxy)ethanesulfonamide
CID 103589539
1-(3-azidopropoxy)-3-bromo-5-nitrobenzene
CID 103589292
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide
CID 103589421
3-(3-bromo-5-nitrophenoxy)propanimidamide
CID 103588762
4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 103588643
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid
CID 106807206
methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate
CID 103589399

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-5-nitrophenoxy)nonane-1-thiol?
The IUPAC name of 9-(3-bromo-5-nitrophenoxy)nonane-1-thiol (CID 103589603) is 9-(3-bromo-5-nitrophenoxy)nonane-1-thiol.
What is the SMILES notation for 9-(3-bromo-5-nitrophenoxy)nonane-1-thiol?
The canonical SMILES for 9-(3-bromo-5-nitrophenoxy)nonane-1-thiol is O=[N+]([O-])c1cc(Br)cc(OCCCCCCCCCS)c1.
What is the InChIKey of 9-(3-bromo-5-nitrophenoxy)nonane-1-thiol?
The InChIKey is NUZMCKGAHKKNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c16-13-10-14(17(18)19)12-15(11-13)20-8-6-4-2-1-3-5-7-9-21/h10-12,21H,1-9H2.
What are the key properties of 9-(3-bromo-5-nitrophenoxy)nonane-1-thiol?
9-(3-bromo-5-nitrophenoxy)nonane-1-thiol has a molecular weight of 376.32 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-5-nitrophenoxy)nonane-1-thiol is sourced from PubChem (CID 103589603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).