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

C9H12N2O3S — CID 81136184

IUPAC3-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
SMILESCc1ccc([N+](=O)[O-])c(SCCCO)n1
InChIInChI=1S/C9H12N2O3S/c1-7-3-4-8(11(13)14)9(10-7)15-6-2-5-12/h3-4,12H,2,5-6H2,1H3
InChIKeyYIJKGXYWVGRAFO-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.77
Rot. Bonds5

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

3-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol (PubChem CID 81136184) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
PubChem CID81136184
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name3-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
SMILESCc1ccc([N+](=O)[O-])c(SCCCO)n1
InChIInChI=1S/C9H12N2O3S/c1-7-3-4-8(11(13)14)9(10-7)15-6-2-5-12/h3-4,12H,2,5-6H2,1H3
InChIKeyYIJKGXYWVGRAFO-UHFFFAOYSA-N
XLogP1.77
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol?
The IUPAC name of 3-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol (CID 81136184) is 3-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol?
The canonical SMILES for 3-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol is Cc1ccc([N+](=O)[O-])c(SCCCO)n1.
What is the InChIKey of 3-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol?
The InChIKey is YIJKGXYWVGRAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-7-3-4-8(11(13)14)9(10-7)15-6-2-5-12/h3-4,12H,2,5-6H2,1H3.
What are the key properties of 3-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol?
3-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol has a molecular weight of 228.27 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol is sourced from PubChem (CID 81136184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).