[(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;methane;molecular iodine

C13H24I2N4O6S2 — CID 161478092

About [(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;methane;molecular iodine

[(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;methane;molecular iodine (PubChem CID 161478092) has the molecular formula C13H24I2N4O6S2 and a molecular weight of 650.30 g/mol. Its IUPAC name is [(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;methane;molecular iodine.

Molecular Properties

• Compound Name: [(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;methane;molecular iodine
• PubChem CID: 161478092
• Molecular Formula: C13H24I2N4O6S2
• Molecular Weight: 650.30 g/mol
• Exact Mass: 649.92
• IUPAC Name: [(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;methane;molecular iodine
• SMILES: C.Cc1noc(NOS(C)=O)c1C.Cc1onc(NOS(C)=O)c1C.II
• InChI: InChI=1S/2C6H10N2O3S.CH4.I2/c1-4-5(2)10-7-6(4)8-11-12(3)9;1-4-5(2)7-10-6(4)8-11-12(3)9;;1-2/h1-3H3,(H,7,8);8H,1-3H3;1H4
• InChIKey: WDZFIPPTWGBSEC-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.30
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;methane;molecular iodine?

The IUPAC name of [(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;methane;molecular iodine (CID 161478092) is [(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;methane;molecular iodine.

What is the SMILES notation for [(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;methane;molecular iodine?

The canonical SMILES for [(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;methane;molecular iodine is C.Cc1noc(NOS(C)=O)c1C.Cc1onc(NOS(C)=O)c1C.II.

What is the InChIKey of [(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;methane;molecular iodine?

The InChIKey is WDZFIPPTWGBSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10N2O3S.CH4.I2/c1-4-5(2)10-7-6(4)8-11-12(3)9;1-4-5(2)7-10-6(4)8-11-12(3)9;;1-2/h1-3H3,(H,7,8);8H,1-3H3;1H4;.

What are the key properties of [(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;methane;molecular iodine?

[(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;methane;molecular iodine has a molecular weight of 650.30 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;methane;molecular iodine is sourced from PubChem (CID 161478092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).