3-[(3-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol

C8H10N2O4S — CID 5062374

IUPAC3-[(3-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol
SMILESO=[N+]([O-])c1cccnc1SCC(O)CO
InChIInChI=1S/C8H10N2O4S/c11-4-6(12)5-15-8-7(10(13)14)2-1-3-9-8/h1-3,6,11-12H,4-5H2
InChIKeyKMIANGLYHBWCSN-UHFFFAOYSA-N
MW230.25 g/mol
LogP0.44
Rot. Bonds5

About 3-[(3-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol

3-[(3-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol (PubChem CID 5062374) has the molecular formula C8H10N2O4S and a molecular weight of 230.25 g/mol. Its IUPAC name is 3-[(3-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(3-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol
PubChem CID5062374
Molecular FormulaC8H10N2O4S
Molecular Weight230.25 g/mol
Exact Mass230.04
IUPAC Name3-[(3-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol
SMILESO=[N+]([O-])c1cccnc1SCC(O)CO
InChIInChI=1S/C8H10N2O4S/c11-4-6(12)5-15-8-7(10(13)14)2-1-3-9-8/h1-3,6,11-12H,4-5H2
InChIKeyKMIANGLYHBWCSN-UHFFFAOYSA-N
XLogP0.44
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 50.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(3-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol (CID 5062374) is 3-[(3-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(3-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(3-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol is O=[N+]([O-])c1cccnc1SCC(O)CO.
What is the InChIKey of 3-[(3-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol?
The InChIKey is KMIANGLYHBWCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c11-4-6(12)5-15-8-7(10(13)14)2-1-3-9-8/h1-3,6,11-12H,4-5H2.
What are the key properties of 3-[(3-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol?
3-[(3-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol has a molecular weight of 230.25 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol is sourced from PubChem (CID 5062374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).