2-[(1-methyl-5-nitroimidazol-2-yl)-sulfinylmethyl]pyridine

C10H8N4O3S — CID 88823571

IUPAC2-[(1-methyl-5-nitroimidazol-2-yl)-sulfinylmethyl]pyridine
SMILESCn1c([N+](=O)[O-])cnc1C(=S=O)c1ccccn1
InChIInChI=1S/C10H8N4O3S/c1-13-8(14(15)16)6-12-10(13)9(18-17)7-4-2-3-5-11-7/h2-6H,1H3
InChIKeyAGEHIALCVRZKTG-UHFFFAOYSA-N
MW264.27 g/mol
LogP0.51
Rot. Bonds3

About 2-[(1-methyl-5-nitroimidazol-2-yl)-sulfinylmethyl]pyridine

2-[(1-methyl-5-nitroimidazol-2-yl)-sulfinylmethyl]pyridine (PubChem CID 88823571) has the molecular formula C10H8N4O3S and a molecular weight of 264.27 g/mol. Its IUPAC name is 2-[(1-methyl-5-nitroimidazol-2-yl)-sulfinylmethyl]pyridine.

Molecular Properties

Compound Name2-[(1-methyl-5-nitroimidazol-2-yl)-sulfinylmethyl]pyridine
PubChem CID88823571
Molecular FormulaC10H8N4O3S
Molecular Weight264.27 g/mol
Exact Mass264.03
IUPAC Name2-[(1-methyl-5-nitroimidazol-2-yl)-sulfinylmethyl]pyridine
SMILESCn1c([N+](=O)[O-])cnc1C(=S=O)c1ccccn1
InChIInChI=1S/C10H8N4O3S/c1-13-8(14(15)16)6-12-10(13)9(18-17)7-4-2-3-5-11-7/h2-6H,1H3
InChIKeyAGEHIALCVRZKTG-UHFFFAOYSA-N
XLogP0.51
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-5-nitroimidazol-2-yl)-sulfinylmethyl]pyridine?
The IUPAC name of 2-[(1-methyl-5-nitroimidazol-2-yl)-sulfinylmethyl]pyridine (CID 88823571) is 2-[(1-methyl-5-nitroimidazol-2-yl)-sulfinylmethyl]pyridine.
What is the SMILES notation for 2-[(1-methyl-5-nitroimidazol-2-yl)-sulfinylmethyl]pyridine?
The canonical SMILES for 2-[(1-methyl-5-nitroimidazol-2-yl)-sulfinylmethyl]pyridine is Cn1c([N+](=O)[O-])cnc1C(=S=O)c1ccccn1.
What is the InChIKey of 2-[(1-methyl-5-nitroimidazol-2-yl)-sulfinylmethyl]pyridine?
The InChIKey is AGEHIALCVRZKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3S/c1-13-8(14(15)16)6-12-10(13)9(18-17)7-4-2-3-5-11-7/h2-6H,1H3.
What are the key properties of 2-[(1-methyl-5-nitroimidazol-2-yl)-sulfinylmethyl]pyridine?
2-[(1-methyl-5-nitroimidazol-2-yl)-sulfinylmethyl]pyridine has a molecular weight of 264.27 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-5-nitroimidazol-2-yl)-sulfinylmethyl]pyridine is sourced from PubChem (CID 88823571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).