4-[methyl(sulfinato)amino]oxane

C6H12NO3S- — CID 123741731

IUPAC4-[methyl(sulfinato)amino]oxane
SMILESCN(C1CCOCC1)S(=O)[O-]
InChIInChI=1S/C6H13NO3S/c1-7(11(8)9)6-2-4-10-5-3-6/h6H,2-5H2,1H3,(H,8,9)/p-1
InChIKeyXKNRVFXWODGRBQ-UHFFFAOYSA-M
MW178.23 g/mol
LogP-0.11
Rot. Bonds2

About 4-[methyl(sulfinato)amino]oxane

4-[methyl(sulfinato)amino]oxane (PubChem CID 123741731) has the molecular formula C6H12NO3S- and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-[methyl(sulfinato)amino]oxane.

Molecular Properties

Compound Name4-[methyl(sulfinato)amino]oxane
PubChem CID123741731
Molecular FormulaC6H12NO3S-
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name4-[methyl(sulfinato)amino]oxane
SMILESCN(C1CCOCC1)S(=O)[O-]
InChIInChI=1S/C6H13NO3S/c1-7(11(8)9)6-2-4-10-5-3-6/h6H,2-5H2,1H3,(H,8,9)/p-1
InChIKeyXKNRVFXWODGRBQ-UHFFFAOYSA-M
XLogP-0.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(sulfinato)amino]oxane?
The IUPAC name of 4-[methyl(sulfinato)amino]oxane (CID 123741731) is 4-[methyl(sulfinato)amino]oxane.
What is the SMILES notation for 4-[methyl(sulfinato)amino]oxane?
The canonical SMILES for 4-[methyl(sulfinato)amino]oxane is CN(C1CCOCC1)S(=O)[O-].
What is the InChIKey of 4-[methyl(sulfinato)amino]oxane?
The InChIKey is XKNRVFXWODGRBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO3S/c1-7(11(8)9)6-2-4-10-5-3-6/h6H,2-5H2,1H3,(H,8,9)/p-1.
What are the key properties of 4-[methyl(sulfinato)amino]oxane?
4-[methyl(sulfinato)amino]oxane has a molecular weight of 178.23 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(sulfinato)amino]oxane is sourced from PubChem (CID 123741731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).