2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol

C7H7BrN2O3S — CID 103519510

IUPAC2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol
SMILESO=[N+]([O-])c1cncc(Br)c1SCCO
InChIInChI=1S/C7H7BrN2O3S/c8-5-3-9-4-6(10(12)13)7(5)14-2-1-11/h3-4,11H,1-2H2
InChIKeyHKOMIZUXEYFUCI-UHFFFAOYSA-N
MW279.11 g/mol
LogP1.84
Rot. Bonds4

About 2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol

2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol (PubChem CID 103519510) has the molecular formula C7H7BrN2O3S and a molecular weight of 279.11 g/mol. Its IUPAC name is 2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol.

Molecular Properties

Compound Name2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol
PubChem CID103519510
Molecular FormulaC7H7BrN2O3S
Molecular Weight279.11 g/mol
Exact Mass277.94
IUPAC Name2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol
SMILESO=[N+]([O-])c1cncc(Br)c1SCCO
InChIInChI=1S/C7H7BrN2O3S/c8-5-3-9-4-6(10(12)13)7(5)14-2-1-11/h3-4,11H,1-2H2
InChIKeyHKOMIZUXEYFUCI-UHFFFAOYSA-N
XLogP1.84
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.11
LogP ≤ 51.84
H-Bond Donors ≤ 51
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

[4-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]phenyl]methanol
CID 103519517
2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid
CID 107768333
3-bromo-5-nitropyridine-4-carbaldehyde
CID 130966460
(4-bromo-5-nitro-3-pyridinyl)methanol
CID 131191096
2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol
CID 66110883
6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 103519064
6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 103472158
3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 103519732
2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid
CID 68655260
3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine
CID 103878057
2-(5,7-dinitroquinolin-8-yl)sulfanylethanol
CID 2827611
2-[(5-nitro-2-pyridinyl)sulfanyl]ethanol
CID 43385380

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol?
The IUPAC name of 2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol (CID 103519510) is 2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol.
What is the SMILES notation for 2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol?
The canonical SMILES for 2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol is O=[N+]([O-])c1cncc(Br)c1SCCO.
What is the InChIKey of 2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol?
The InChIKey is HKOMIZUXEYFUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3S/c8-5-3-9-4-6(10(12)13)7(5)14-2-1-11/h3-4,11H,1-2H2.
What are the key properties of 2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol?
2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol has a molecular weight of 279.11 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol is sourced from PubChem (CID 103519510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).