[4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol

C13H11BrN2O3S — CID 104508163

IUPAC[4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol
SMILESCc1c([N+](=O)[O-])cnc(Sc2ccc(CO)cc2)c1Br
InChIInChI=1S/C13H11BrN2O3S/c1-8-11(16(18)19)6-15-13(12(8)14)20-10-4-2-9(7-17)3-5-10/h2-6,17H,7H2,1H3
InChIKeyJBEHLVYKGKHHBW-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.70
Rot. Bonds4

About [4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol

[4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol (PubChem CID 104508163) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is [4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol
PubChem CID104508163
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC Name[4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol
SMILESCc1c([N+](=O)[O-])cnc(Sc2ccc(CO)cc2)c1Br
InChIInChI=1S/C13H11BrN2O3S/c1-8-11(16(18)19)6-15-13(12(8)14)20-10-4-2-9(7-17)3-5-10/h2-6,17H,7H2,1H3
InChIKeyJBEHLVYKGKHHBW-UHFFFAOYSA-N
XLogP3.70
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.70
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
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
CID 104508159
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646
methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 104507567
4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 104576351
[4-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]phenyl]methanol
CID 102771204
4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol
CID 61227488
(2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 107775138
3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507703
methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776853
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 113420641
[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]methanol
CID 107232424

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol?
The IUPAC name of [4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol (CID 104508163) is [4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol.
What is the SMILES notation for [4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol?
The canonical SMILES for [4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol is Cc1c([N+](=O)[O-])cnc(Sc2ccc(CO)cc2)c1Br.
What is the InChIKey of [4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol?
The InChIKey is JBEHLVYKGKHHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c1-8-11(16(18)19)6-15-13(12(8)14)20-10-4-2-9(7-17)3-5-10/h2-6,17H,7H2,1H3.
What are the key properties of [4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol?
[4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol has a molecular weight of 355.21 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol is sourced from PubChem (CID 104508163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).