3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol

C9H13N3O3S — CID 80891363

IUPAC3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O3S/c1-6(4-13)5-16-9-7(12(14)15)2-3-8(10)11-9/h2-3,6,13H,4-5H2,1H3,(H2,10,11)
InChIKeyDYZYWQXRSIURJQ-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.29
Rot. Bonds5

About 3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol

3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol (PubChem CID 80891363) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol
PubChem CID80891363
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O3S/c1-6(4-13)5-16-9-7(12(14)15)2-3-8(10)11-9/h2-3,6,13H,4-5H2,1H3,(H2,10,11)
InChIKeyDYZYWQXRSIURJQ-UHFFFAOYSA-N
XLogP1.29
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-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

Related Compounds

6-tert-butylsulfanyl-5-nitropyridin-2-amine
CID 80888606
3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropan-1-ol
CID 80841044
5-nitro-6-pentylsulfanylpyridin-2-amine
CID 107765410
3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol
CID 80926673
2-methyl-3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 66105083
3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol
CID 66105283
2-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]pyrimidine-4,6-diamine
CID 80885230
methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate
CID 113374966
2-(3-chloro-2-methylpropyl)sulfanyl-3-nitropyridine
CID 66103569
2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 115715221
2-[(6-amino-3-nitro-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 80792164
3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol
CID 79815553

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol?
The IUPAC name of 3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol (CID 80891363) is 3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol is CC(CO)CSc1nc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol?
The InChIKey is DYZYWQXRSIURJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-6(4-13)5-16-9-7(12(14)15)2-3-8(10)11-9/h2-3,6,13H,4-5H2,1H3,(H2,10,11).
What are the key properties of 3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol?
3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol has a molecular weight of 243.29 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol is sourced from PubChem (CID 80891363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).