1-methyl-2-sulfanylidene-azacycloundecane-4,6-dione

C11H17NO2S — CID 101180235

IUPAC1-methyl-2-sulfanylidene-azacycloundecane-4,6-dione
SMILESCN1CCCCCC(=O)CC(=O)CC1=S
InChIInChI=1S/C11H17NO2S/c1-12-6-4-2-3-5-9(13)7-10(14)8-11(12)15/h2-8H2,1H3
InChIKeyDOFJBIUVDSXTFY-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.74
Rot. Bonds

About 1-methyl-2-sulfanylidene-azacycloundecane-4,6-dione

1-methyl-2-sulfanylidene-azacycloundecane-4,6-dione (PubChem CID 101180235) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 1-methyl-2-sulfanylidene-azacycloundecane-4,6-dione.

Molecular Properties

Compound Name1-methyl-2-sulfanylidene-azacycloundecane-4,6-dione
PubChem CID101180235
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name1-methyl-2-sulfanylidene-azacycloundecane-4,6-dione
SMILESCN1CCCCCC(=O)CC(=O)CC1=S
InChIInChI=1S/C11H17NO2S/c1-12-6-4-2-3-5-9(13)7-10(14)8-11(12)15/h2-8H2,1H3
InChIKeyDOFJBIUVDSXTFY-UHFFFAOYSA-N
XLogP1.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-sulfanylidene-azacycloundecane-4,6-dione?
The IUPAC name of 1-methyl-2-sulfanylidene-azacycloundecane-4,6-dione (CID 101180235) is 1-methyl-2-sulfanylidene-azacycloundecane-4,6-dione.
What is the SMILES notation for 1-methyl-2-sulfanylidene-azacycloundecane-4,6-dione?
The canonical SMILES for 1-methyl-2-sulfanylidene-azacycloundecane-4,6-dione is CN1CCCCCC(=O)CC(=O)CC1=S.
What is the InChIKey of 1-methyl-2-sulfanylidene-azacycloundecane-4,6-dione?
The InChIKey is DOFJBIUVDSXTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-12-6-4-2-3-5-9(13)7-10(14)8-11(12)15/h2-8H2,1H3.
What are the key properties of 1-methyl-2-sulfanylidene-azacycloundecane-4,6-dione?
1-methyl-2-sulfanylidene-azacycloundecane-4,6-dione has a molecular weight of 227.33 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-sulfanylidene-azacycloundecane-4,6-dione is sourced from PubChem (CID 101180235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).