5-methyl-5-(sulfinatoamino)-azacyclododecane

C12H25N2O2S- — CID 139301763

IUPAC5-methyl-5-(sulfinatoamino)-azacyclododecane
SMILESCC1(NS(=O)[O-])CCCCCCCNCCC1
InChIInChI=1S/C12H26N2O2S/c1-12(14-17(15)16)8-5-3-2-4-6-10-13-11-7-9-12/h13-14H,2-11H2,1H3,(H,15,16)/p-1
InChIKeyKBHBFKJNAHSXOC-UHFFFAOYSA-M
MW261.41 g/mol
LogP1.85
Rot. Bonds2

About 5-methyl-5-(sulfinatoamino)-azacyclododecane

5-methyl-5-(sulfinatoamino)-azacyclododecane (PubChem CID 139301763) has the molecular formula C12H25N2O2S- and a molecular weight of 261.41 g/mol. Its IUPAC name is 5-methyl-5-(sulfinatoamino)-azacyclododecane.

Molecular Properties

Compound Name5-methyl-5-(sulfinatoamino)-azacyclododecane
PubChem CID139301763
Molecular FormulaC12H25N2O2S-
Molecular Weight261.41 g/mol
Exact Mass261.16
IUPAC Name5-methyl-5-(sulfinatoamino)-azacyclododecane
SMILESCC1(NS(=O)[O-])CCCCCCCNCCC1
InChIInChI=1S/C12H26N2O2S/c1-12(14-17(15)16)8-5-3-2-4-6-10-13-11-7-9-12/h13-14H,2-11H2,1H3,(H,15,16)/p-1
InChIKeyKBHBFKJNAHSXOC-UHFFFAOYSA-M
XLogP1.85
TPSA64.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
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 5-methyl-5-(sulfinatoamino)-azacyclododecane?
The IUPAC name of 5-methyl-5-(sulfinatoamino)-azacyclododecane (CID 139301763) is 5-methyl-5-(sulfinatoamino)-azacyclododecane.
What is the SMILES notation for 5-methyl-5-(sulfinatoamino)-azacyclododecane?
The canonical SMILES for 5-methyl-5-(sulfinatoamino)-azacyclododecane is CC1(NS(=O)[O-])CCCCCCCNCCC1.
What is the InChIKey of 5-methyl-5-(sulfinatoamino)-azacyclododecane?
The InChIKey is KBHBFKJNAHSXOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26N2O2S/c1-12(14-17(15)16)8-5-3-2-4-6-10-13-11-7-9-12/h13-14H,2-11H2,1H3,(H,15,16)/p-1.
What are the key properties of 5-methyl-5-(sulfinatoamino)-azacyclododecane?
5-methyl-5-(sulfinatoamino)-azacyclododecane has a molecular weight of 261.41 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(sulfinatoamino)-azacyclododecane is sourced from PubChem (CID 139301763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).