3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol

C10H13BrN2O3S — CID 104508159

IUPAC3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
SMILESCc1c([N+](=O)[O-])cnc(SC(C)CCO)c1Br
InChIInChI=1S/C10H13BrN2O3S/c1-6(3-4-14)17-10-9(11)7(2)8(5-12-10)13(15)16/h5-6,14H,3-4H2,1-2H3
InChIKeyJIKCWNYMDUSJEO-UHFFFAOYSA-N
MW321.20 g/mol
LogP2.92
Rot. Bonds5

About 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol

3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol (PubChem CID 104508159) has the molecular formula C10H13BrN2O3S and a molecular weight of 321.20 g/mol. Its IUPAC name is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
PubChem CID104508159
Molecular FormulaC10H13BrN2O3S
Molecular Weight321.20 g/mol
Exact Mass319.98
IUPAC Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
SMILESCc1c([N+](=O)[O-])cnc(SC(C)CCO)c1Br
InChIInChI=1S/C10H13BrN2O3S/c1-6(3-4-14)17-10-9(11)7(2)8(5-12-10)13(15)16/h5-6,14H,3-4H2,1-2H3
InChIKeyJIKCWNYMDUSJEO-UHFFFAOYSA-N
XLogP2.92
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 52.92
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

3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
CID 79175859
methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 104507567
[4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol
CID 104508163
3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol
CID 66136072
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 113428647
(2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 107775138
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 104507410
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol
CID 104576427
3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol
CID 80927305
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol
CID 104507854
methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776853
3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol
CID 102771198

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol?
The IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol (CID 104508159) is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol?
The canonical SMILES for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol is Cc1c([N+](=O)[O-])cnc(SC(C)CCO)c1Br.
What is the InChIKey of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol?
The InChIKey is JIKCWNYMDUSJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3S/c1-6(3-4-14)17-10-9(11)7(2)8(5-12-10)13(15)16/h5-6,14H,3-4H2,1-2H3.
What are the key properties of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol?
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol has a molecular weight of 321.20 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol is sourced from PubChem (CID 104508159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).