1,1,1,1-tetramethyl-1λ6,2-dithia-5,9-diazacycloundecane

C11H28N2S2 — CID 56975689

IUPAC1,1,1,1-tetramethyl-1λ6,2-dithia-5,9-diazacycloundecane
SMILESCS1(C)(C)(C)CCNCCCNCCS1
InChIInChI=1S/C11H28N2S2/c1-15(2,3,4)11-9-13-7-5-6-12-8-10-14-15/h12-13H,5-11H2,1-4H3
InChIKeyKGIBWSVIHKGRCP-UHFFFAOYSA-N
MW252.49 g/mol
LogP1.61
Rot. Bonds

About 1,1,1,1-tetramethyl-1λ6,2-dithia-5,9-diazacycloundecane

1,1,1,1-tetramethyl-1λ6,2-dithia-5,9-diazacycloundecane (PubChem CID 56975689) has the molecular formula C11H28N2S2 and a molecular weight of 252.49 g/mol. Its IUPAC name is 1,1,1,1-tetramethyl-1λ6,2-dithia-5,9-diazacycloundecane.

Molecular Properties

Compound Name1,1,1,1-tetramethyl-1λ6,2-dithia-5,9-diazacycloundecane
PubChem CID56975689
Molecular FormulaC11H28N2S2
Molecular Weight252.49 g/mol
Exact Mass252.17
IUPAC Name1,1,1,1-tetramethyl-1λ6,2-dithia-5,9-diazacycloundecane
SMILESCS1(C)(C)(C)CCNCCCNCCS1
InChIInChI=1S/C11H28N2S2/c1-15(2,3,4)11-9-13-7-5-6-12-8-10-14-15/h12-13H,5-11H2,1-4H3
InChIKeyKGIBWSVIHKGRCP-UHFFFAOYSA-N
XLogP1.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.49
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,1-tetramethyl-1λ6,2-dithia-5,9-diazacycloundecane?
The IUPAC name of 1,1,1,1-tetramethyl-1λ6,2-dithia-5,9-diazacycloundecane (CID 56975689) is 1,1,1,1-tetramethyl-1λ6,2-dithia-5,9-diazacycloundecane.
What is the SMILES notation for 1,1,1,1-tetramethyl-1λ6,2-dithia-5,9-diazacycloundecane?
The canonical SMILES for 1,1,1,1-tetramethyl-1λ6,2-dithia-5,9-diazacycloundecane is CS1(C)(C)(C)CCNCCCNCCS1.
What is the InChIKey of 1,1,1,1-tetramethyl-1λ6,2-dithia-5,9-diazacycloundecane?
The InChIKey is KGIBWSVIHKGRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H28N2S2/c1-15(2,3,4)11-9-13-7-5-6-12-8-10-14-15/h12-13H,5-11H2,1-4H3.
What are the key properties of 1,1,1,1-tetramethyl-1λ6,2-dithia-5,9-diazacycloundecane?
1,1,1,1-tetramethyl-1λ6,2-dithia-5,9-diazacycloundecane has a molecular weight of 252.49 g/mol, XLogP of 1.61, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,1-tetramethyl-1λ6,2-dithia-5,9-diazacycloundecane is sourced from PubChem (CID 56975689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).