11-(2-prop-2-ynylsulfanylethyl)-7,11-diazaspiro[5.6]dodecane-8,12-dione

C15H22N2O2S — CID 106432997

IUPAC11-(2-prop-2-ynylsulfanylethyl)-7,11-diazaspiro[5.6]dodecane-8,12-dione
SMILESC#CCSCCN1CCC(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C15H22N2O2S/c1-2-11-20-12-10-17-9-6-13(18)16-15(14(17)19)7-4-3-5-8-15/h1H,3-12H2,(H,16,18)
InChIKeyOLYBITIPNXGRJL-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.40
Rot. Bonds4

About 11-(2-prop-2-ynylsulfanylethyl)-7,11-diazaspiro[5.6]dodecane-8,12-dione

11-(2-prop-2-ynylsulfanylethyl)-7,11-diazaspiro[5.6]dodecane-8,12-dione (PubChem CID 106432997) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 11-(2-prop-2-ynylsulfanylethyl)-7,11-diazaspiro[5.6]dodecane-8,12-dione.

Molecular Properties

Compound Name11-(2-prop-2-ynylsulfanylethyl)-7,11-diazaspiro[5.6]dodecane-8,12-dione
PubChem CID106432997
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name11-(2-prop-2-ynylsulfanylethyl)-7,11-diazaspiro[5.6]dodecane-8,12-dione
SMILESC#CCSCCN1CCC(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C15H22N2O2S/c1-2-11-20-12-10-17-9-6-13(18)16-15(14(17)19)7-4-3-5-8-15/h1H,3-12H2,(H,16,18)
InChIKeyOLYBITIPNXGRJL-UHFFFAOYSA-N
XLogP1.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(2-prop-2-ynylsulfanylethyl)-7,11-diazaspiro[5.6]dodecane-8,12-dione?
The IUPAC name of 11-(2-prop-2-ynylsulfanylethyl)-7,11-diazaspiro[5.6]dodecane-8,12-dione (CID 106432997) is 11-(2-prop-2-ynylsulfanylethyl)-7,11-diazaspiro[5.6]dodecane-8,12-dione.
What is the SMILES notation for 11-(2-prop-2-ynylsulfanylethyl)-7,11-diazaspiro[5.6]dodecane-8,12-dione?
The canonical SMILES for 11-(2-prop-2-ynylsulfanylethyl)-7,11-diazaspiro[5.6]dodecane-8,12-dione is C#CCSCCN1CCC(=O)NC2(CCCCC2)C1=O.
What is the InChIKey of 11-(2-prop-2-ynylsulfanylethyl)-7,11-diazaspiro[5.6]dodecane-8,12-dione?
The InChIKey is OLYBITIPNXGRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-11-20-12-10-17-9-6-13(18)16-15(14(17)19)7-4-3-5-8-15/h1H,3-12H2,(H,16,18).
What are the key properties of 11-(2-prop-2-ynylsulfanylethyl)-7,11-diazaspiro[5.6]dodecane-8,12-dione?
11-(2-prop-2-ynylsulfanylethyl)-7,11-diazaspiro[5.6]dodecane-8,12-dione has a molecular weight of 294.42 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-prop-2-ynylsulfanylethyl)-7,11-diazaspiro[5.6]dodecane-8,12-dione is sourced from PubChem (CID 106432997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).