2-methyl-3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol

C10H14N2O3S — CID 66105083

IUPAC2-methyl-3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
SMILESCc1ccnc(SCC(C)CO)c1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3S/c1-7(5-13)6-16-10-9(12(14)15)8(2)3-4-11-10/h3-4,7,13H,5-6H2,1-2H3
InChIKeyPHSKGAHSSHNFRM-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.02
Rot. Bonds5

About 2-methyl-3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol

2-methyl-3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol (PubChem CID 66105083) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-methyl-3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
PubChem CID66105083
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name2-methyl-3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
SMILESCc1ccnc(SCC(C)CO)c1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3S/c1-7(5-13)6-16-10-9(12(14)15)8(2)3-4-11-10/h3-4,7,13H,5-6H2,1-2H3
InChIKeyPHSKGAHSSHNFRM-UHFFFAOYSA-N
XLogP2.02
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.02
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'}

Analyze 2-methyl-3-[(4-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 2-methyl-3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol?
The IUPAC name of 2-methyl-3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol (CID 66105083) is 2-methyl-3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol.
What is the SMILES notation for 2-methyl-3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol?
The canonical SMILES for 2-methyl-3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol is Cc1ccnc(SCC(C)CO)c1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol?
The InChIKey is PHSKGAHSSHNFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-7(5-13)6-16-10-9(12(14)15)8(2)3-4-11-10/h3-4,7,13H,5-6H2,1-2H3.
What are the key properties of 2-methyl-3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol?
2-methyl-3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol has a molecular weight of 242.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol is sourced from PubChem (CID 66105083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).