5-methyl-5-(sulfinoamino)-azacyclododecane

C12H26N2O2S — CID 139301764

IUPAC5-methyl-5-(sulfinoamino)-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)
InChIKeyKBHBFKJNAHSXOC-UHFFFAOYSA-N
MW262.42 g/mol
LogP2.20
Rot. Bonds2

About 5-methyl-5-(sulfinoamino)-azacyclododecane

5-methyl-5-(sulfinoamino)-azacyclododecane (PubChem CID 139301764) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 5-methyl-5-(sulfinoamino)-azacyclododecane.

Molecular Properties

Compound Name5-methyl-5-(sulfinoamino)-azacyclododecane
PubChem CID139301764
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name5-methyl-5-(sulfinoamino)-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)
InChIKeyKBHBFKJNAHSXOC-UHFFFAOYSA-N
XLogP2.20
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(sulfinoamino)-azacyclododecane?
The IUPAC name of 5-methyl-5-(sulfinoamino)-azacyclododecane (CID 139301764) is 5-methyl-5-(sulfinoamino)-azacyclododecane.
What is the SMILES notation for 5-methyl-5-(sulfinoamino)-azacyclododecane?
The canonical SMILES for 5-methyl-5-(sulfinoamino)-azacyclododecane is CC1(NS(=O)O)CCCCCCCNCCC1.
What is the InChIKey of 5-methyl-5-(sulfinoamino)-azacyclododecane?
The InChIKey is KBHBFKJNAHSXOC-UHFFFAOYSA-N. 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).
What are the key properties of 5-methyl-5-(sulfinoamino)-azacyclododecane?
5-methyl-5-(sulfinoamino)-azacyclododecane has a molecular weight of 262.42 g/mol, XLogP of 2.20, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(sulfinoamino)-azacyclododecane is sourced from PubChem (CID 139301764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).