3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol

C15H14BrNO3S — CID 103013220

IUPAC3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol
SMILESO=[N+]([O-])c1ccc(Br)c(OCC(CS)c2ccccc2)c1
InChIInChI=1S/C15H14BrNO3S/c16-14-7-6-13(17(18)19)8-15(14)20-9-12(10-21)11-4-2-1-3-5-11/h1-8,12,21H,9-10H2
InChIKeyDAUIIOMAEPMZJQ-UHFFFAOYSA-N
MW368.25 g/mol
LogP4.45
Rot. Bonds6

About 3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol

3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol (PubChem CID 103013220) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is 3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol.

Molecular Properties

Compound Name3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol
PubChem CID103013220
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol
SMILESO=[N+]([O-])c1ccc(Br)c(OCC(CS)c2ccccc2)c1
InChIInChI=1S/C15H14BrNO3S/c16-14-7-6-13(17(18)19)8-15(14)20-9-12(10-21)11-4-2-1-3-5-11/h1-8,12,21H,9-10H2
InChIKeyDAUIIOMAEPMZJQ-UHFFFAOYSA-N
XLogP4.45
TPSA52.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 54.45
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-2-phenylpropoxy)-1-chloro-4-nitrobenzene
CID 65016067
1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene
CID 86684782
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 103013091
1-bromo-2-[(2-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235955
(2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide
CID 103013042
2-benzylsulfanyl-1-bromo-4-nitrobenzene
CID 139703300
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylethanamine
CID 18980113
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
(2R)-2-(2-bromo-5-nitrophenoxy)propanoic acid
CID 103338288
5-(2-bromo-5-nitrophenoxy)pentan-1-ol
CID 102975174

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol?
The IUPAC name of 3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol (CID 103013220) is 3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol.
What is the SMILES notation for 3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol?
The canonical SMILES for 3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol is O=[N+]([O-])c1ccc(Br)c(OCC(CS)c2ccccc2)c1.
What is the InChIKey of 3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol?
The InChIKey is DAUIIOMAEPMZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c16-14-7-6-13(17(18)19)8-15(14)20-9-12(10-21)11-4-2-1-3-5-11/h1-8,12,21H,9-10H2.
What are the key properties of 3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol?
3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol has a molecular weight of 368.25 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol is sourced from PubChem (CID 103013220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).