2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol

C9H12N2O3S — CID 115669183

IUPAC2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol
SMILESCc1cc(SC(C)CO)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O3S/c1-6-3-9(15-7(2)5-12)10-4-8(6)11(13)14/h3-4,7,12H,5H2,1-2H3
InChIKeyLKRHMUBMZFOTBL-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.77
Rot. Bonds4

About 2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol

2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol (PubChem CID 115669183) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol.

Molecular Properties

Compound Name2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol
PubChem CID115669183
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol
SMILESCc1cc(SC(C)CO)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O3S/c1-6-3-9(15-7(2)5-12)10-4-8(6)11(13)14/h3-4,7,12H,5H2,1-2H3
InChIKeyLKRHMUBMZFOTBL-UHFFFAOYSA-N
XLogP1.77
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.77
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
2-[1-(2-fluorophenyl)ethylsulfanyl]-4-methyl-5-nitropyridine
CID 133343083
[4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol
CID 133385396
4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 79173544
1-(4-methyl-5-nitro-2-pyridinyl)ethanone
CID 59855834
2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 107768334
(2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
CID 124861469
2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 115715221
2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine
CID 164944587
2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 79174033
4-bromo-2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 115382260
4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid
CID 104571708

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol?
The IUPAC name of 2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol (CID 115669183) is 2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol.
What is the SMILES notation for 2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol?
The canonical SMILES for 2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol is Cc1cc(SC(C)CO)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol?
The InChIKey is LKRHMUBMZFOTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-6-3-9(15-7(2)5-12)10-4-8(6)11(13)14/h3-4,7,12H,5H2,1-2H3.
What are the key properties of 2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol?
2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol has a molecular weight of 228.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol is sourced from PubChem (CID 115669183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).