9-(2-bromo-6-nitrophenoxy)nonane-1-thiol

C15H22BrNO3S — CID 105344500

IUPAC9-(2-bromo-6-nitrophenoxy)nonane-1-thiol
SMILESO=[N+]([O-])c1cccc(Br)c1OCCCCCCCCCS
InChIInChI=1S/C15H22BrNO3S/c16-13-9-8-10-14(17(18)19)15(13)20-11-6-4-2-1-3-5-7-12-21/h8-10,21H,1-7,11-12H2
InChIKeyPUPVTKZKTJBLSO-UHFFFAOYSA-N
MW376.32 g/mol
LogP5.40
Rot. Bonds11

About 9-(2-bromo-6-nitrophenoxy)nonane-1-thiol

9-(2-bromo-6-nitrophenoxy)nonane-1-thiol (PubChem CID 105344500) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is 9-(2-bromo-6-nitrophenoxy)nonane-1-thiol.

Molecular Properties

Compound Name9-(2-bromo-6-nitrophenoxy)nonane-1-thiol
PubChem CID105344500
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Name9-(2-bromo-6-nitrophenoxy)nonane-1-thiol
SMILESO=[N+]([O-])c1cccc(Br)c1OCCCCCCCCCS
InChIInChI=1S/C15H22BrNO3S/c16-13-9-8-10-14(17(18)19)15(13)20-11-6-4-2-1-3-5-7-12-21/h8-10,21H,1-7,11-12H2
InChIKeyPUPVTKZKTJBLSO-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'}

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Related Compounds

5-(2-bromo-6-nitrophenoxy)pentan-1-ol
CID 81499592
1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
CID 81499939
1-bromo-2-but-3-ynoxy-3-nitrobenzene
CID 81499971
3-(2-bromo-6-nitrophenoxy)propanenitrile
CID 81499740
6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714386
1-bromo-2-[(2-bromophenyl)methoxy]-3-nitrobenzene
CID 81499450
N-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine
CID 81499823
2-bromo-5-[(2-bromo-6-nitrophenoxy)methyl]thiophene
CID 81499595
1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene
CID 81499560
2-amino-4-(2-bromo-6-nitrophenoxy)butanamide
CID 81499980
tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
CID 116659250
1-(2-bromo-6-nitrophenoxy)butan-2-ol
CID 81499204

Frequently Asked Questions

What is the IUPAC name of 9-(2-bromo-6-nitrophenoxy)nonane-1-thiol?
The IUPAC name of 9-(2-bromo-6-nitrophenoxy)nonane-1-thiol (CID 105344500) is 9-(2-bromo-6-nitrophenoxy)nonane-1-thiol.
What is the SMILES notation for 9-(2-bromo-6-nitrophenoxy)nonane-1-thiol?
The canonical SMILES for 9-(2-bromo-6-nitrophenoxy)nonane-1-thiol is O=[N+]([O-])c1cccc(Br)c1OCCCCCCCCCS.
What is the InChIKey of 9-(2-bromo-6-nitrophenoxy)nonane-1-thiol?
The InChIKey is PUPVTKZKTJBLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c16-13-9-8-10-14(17(18)19)15(13)20-11-6-4-2-1-3-5-7-12-21/h8-10,21H,1-7,11-12H2.
What are the key properties of 9-(2-bromo-6-nitrophenoxy)nonane-1-thiol?
9-(2-bromo-6-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-(2-bromo-6-nitrophenoxy)nonane-1-thiol is sourced from PubChem (CID 105344500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).