6-methyl-6-(sulfinatoamino)-azacyclododecane

C12H25N2O2S- — CID 139301769

IUPAC6-methyl-6-(sulfinatoamino)-azacyclododecane
SMILESCC1(NS(=O)[O-])CCCCCCNCCCC1
InChIInChI=1S/C12H26N2O2S/c1-12(14-17(15)16)8-4-2-3-6-10-13-11-7-5-9-12/h13-14H,2-11H2,1H3,(H,15,16)/p-1
InChIKeyVAJKCVHREFAFNI-UHFFFAOYSA-M
MW261.41 g/mol
LogP1.85
Rot. Bonds2

About 6-methyl-6-(sulfinatoamino)-azacyclododecane

6-methyl-6-(sulfinatoamino)-azacyclododecane (PubChem CID 139301769) has the molecular formula C12H25N2O2S- and a molecular weight of 261.41 g/mol. Its IUPAC name is 6-methyl-6-(sulfinatoamino)-azacyclododecane.

Molecular Properties

Compound Name6-methyl-6-(sulfinatoamino)-azacyclododecane
PubChem CID139301769
Molecular FormulaC12H25N2O2S-
Molecular Weight261.41 g/mol
Exact Mass261.16
IUPAC Name6-methyl-6-(sulfinatoamino)-azacyclododecane
SMILESCC1(NS(=O)[O-])CCCCCCNCCCC1
InChIInChI=1S/C12H26N2O2S/c1-12(14-17(15)16)8-4-2-3-6-10-13-11-7-5-9-12/h13-14H,2-11H2,1H3,(H,15,16)/p-1
InChIKeyVAJKCVHREFAFNI-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 6-methyl-6-(sulfinatoamino)-azacyclododecane?
The IUPAC name of 6-methyl-6-(sulfinatoamino)-azacyclododecane (CID 139301769) is 6-methyl-6-(sulfinatoamino)-azacyclododecane.
What is the SMILES notation for 6-methyl-6-(sulfinatoamino)-azacyclododecane?
The canonical SMILES for 6-methyl-6-(sulfinatoamino)-azacyclododecane is CC1(NS(=O)[O-])CCCCCCNCCCC1.
What is the InChIKey of 6-methyl-6-(sulfinatoamino)-azacyclododecane?
The InChIKey is VAJKCVHREFAFNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26N2O2S/c1-12(14-17(15)16)8-4-2-3-6-10-13-11-7-5-9-12/h13-14H,2-11H2,1H3,(H,15,16)/p-1.
What are the key properties of 6-methyl-6-(sulfinatoamino)-azacyclododecane?
6-methyl-6-(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 6-methyl-6-(sulfinatoamino)-azacyclododecane is sourced from PubChem (CID 139301769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).