2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol

C9H12N2O3S — CID 115715221

IUPAC2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
SMILESCc1ccc([N+](=O)[O-])c(SC(C)CO)n1
InChIInChI=1S/C9H12N2O3S/c1-6-3-4-8(11(13)14)9(10-6)15-7(2)5-12/h3-4,7,12H,5H2,1-2H3
InChIKeyMERIRUNVXORMSV-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.77
Rot. Bonds4

About 2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol

2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol (PubChem CID 115715221) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol.

Molecular Properties

Compound Name2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
PubChem CID115715221
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
SMILESCc1ccc([N+](=O)[O-])c(SC(C)CO)n1
InChIInChI=1S/C9H12N2O3S/c1-6-3-4-8(11(13)14)9(10-6)15-7(2)5-12/h3-4,7,12H,5H2,1-2H3
InChIKeyMERIRUNVXORMSV-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

2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine
CID 81136329
3-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 81136184
6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine
CID 80888313
2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 115669183
6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid
CID 107747311
4-methyl-3-(6-methyl-3-nitro-2-pyridinyl)pentan-2-one
CID 81137315
6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 81132972
4-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid
CID 81132262
3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol
CID 80891363
2-(2-bromopropyl)-6-methyl-3-nitropyridine
CID 81137414
3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol
CID 107770921
2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 81131908

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol?
The IUPAC name of 2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol (CID 115715221) is 2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol.
What is the SMILES notation for 2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol?
The canonical SMILES for 2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol is Cc1ccc([N+](=O)[O-])c(SC(C)CO)n1.
What is the InChIKey of 2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol?
The InChIKey is MERIRUNVXORMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-6-3-4-8(11(13)14)9(10-6)15-7(2)5-12/h3-4,7,12H,5H2,1-2H3.
What are the key properties of 2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol?
2-[(6-methyl-3-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-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol is sourced from PubChem (CID 115715221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).