4-(thiolan-3-yl)-2,4-diazaspiro[5.6]dodecane-1,3,5-trione

C14H20N2O3S — CID 103065550

IUPAC4-(thiolan-3-yl)-2,4-diazaspiro[5.6]dodecane-1,3,5-trione
SMILESO=C1NC(=O)C2(CCCCCC2)C(=O)N1C1CCSC1
InChIInChI=1S/C14H20N2O3S/c17-11-14(6-3-1-2-4-7-14)12(18)16(13(19)15-11)10-5-8-20-9-10/h10H,1-9H2,(H,15,17,19)
InChIKeyVMSQPIFJYCXPDJ-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.91
Rot. Bonds1

About 4-(thiolan-3-yl)-2,4-diazaspiro[5.6]dodecane-1,3,5-trione

4-(thiolan-3-yl)-2,4-diazaspiro[5.6]dodecane-1,3,5-trione (PubChem CID 103065550) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-(thiolan-3-yl)-2,4-diazaspiro[5.6]dodecane-1,3,5-trione.

Molecular Properties

Compound Name4-(thiolan-3-yl)-2,4-diazaspiro[5.6]dodecane-1,3,5-trione
PubChem CID103065550
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name4-(thiolan-3-yl)-2,4-diazaspiro[5.6]dodecane-1,3,5-trione
SMILESO=C1NC(=O)C2(CCCCCC2)C(=O)N1C1CCSC1
InChIInChI=1S/C14H20N2O3S/c17-11-14(6-3-1-2-4-7-14)12(18)16(13(19)15-11)10-5-8-20-9-10/h10H,1-9H2,(H,15,17,19)
InChIKeyVMSQPIFJYCXPDJ-UHFFFAOYSA-N
XLogP1.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(thiolan-3-yl)-2,4-diazaspiro[5.6]dodecane-1,3,5-trione?
The IUPAC name of 4-(thiolan-3-yl)-2,4-diazaspiro[5.6]dodecane-1,3,5-trione (CID 103065550) is 4-(thiolan-3-yl)-2,4-diazaspiro[5.6]dodecane-1,3,5-trione.
What is the SMILES notation for 4-(thiolan-3-yl)-2,4-diazaspiro[5.6]dodecane-1,3,5-trione?
The canonical SMILES for 4-(thiolan-3-yl)-2,4-diazaspiro[5.6]dodecane-1,3,5-trione is O=C1NC(=O)C2(CCCCCC2)C(=O)N1C1CCSC1.
What is the InChIKey of 4-(thiolan-3-yl)-2,4-diazaspiro[5.6]dodecane-1,3,5-trione?
The InChIKey is VMSQPIFJYCXPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c17-11-14(6-3-1-2-4-7-14)12(18)16(13(19)15-11)10-5-8-20-9-10/h10H,1-9H2,(H,15,17,19).
What are the key properties of 4-(thiolan-3-yl)-2,4-diazaspiro[5.6]dodecane-1,3,5-trione?
4-(thiolan-3-yl)-2,4-diazaspiro[5.6]dodecane-1,3,5-trione has a molecular weight of 296.39 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiolan-3-yl)-2,4-diazaspiro[5.6]dodecane-1,3,5-trione is sourced from PubChem (CID 103065550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).