1,10-dioxa-4-thia-7,13-diazacyclopentadecane-3,6,14-trione

C10H16N2O5S — CID 559433

IUPAC1,10-dioxa-4-thia-7,13-diazacyclopentadecane-3,6,14-trione
SMILESO=C1COCC(=O)SCC(=O)NCCOCCN1
InChIInChI=1S/C10H16N2O5S/c13-8-5-17-6-10(15)18-7-9(14)12-2-4-16-3-1-11-8/h1-7H2,(H,11,13)(H,12,14)
InChIKeyDKKOJQCGAHGSSY-UHFFFAOYSA-N
MW276.31 g/mol
LogP-1.47
Rot. Bonds

About 1,10-dioxa-4-thia-7,13-diazacyclopentadecane-3,6,14-trione

1,10-dioxa-4-thia-7,13-diazacyclopentadecane-3,6,14-trione (PubChem CID 559433) has the molecular formula C10H16N2O5S and a molecular weight of 276.31 g/mol. Its IUPAC name is 1,10-dioxa-4-thia-7,13-diazacyclopentadecane-3,6,14-trione.

Molecular Properties

Compound Name1,10-dioxa-4-thia-7,13-diazacyclopentadecane-3,6,14-trione
PubChem CID559433
Molecular FormulaC10H16N2O5S
Molecular Weight276.31 g/mol
Exact Mass276.08
IUPAC Name1,10-dioxa-4-thia-7,13-diazacyclopentadecane-3,6,14-trione
SMILESO=C1COCC(=O)SCC(=O)NCCOCCN1
InChIInChI=1S/C10H16N2O5S/c13-8-5-17-6-10(15)18-7-9(14)12-2-4-16-3-1-11-8/h1-7H2,(H,11,13)(H,12,14)
InChIKeyDKKOJQCGAHGSSY-UHFFFAOYSA-N
XLogP-1.47
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,10-dioxa-4-thia-7,13-diazacyclopentadecane-3,6,14-trione?
The IUPAC name of 1,10-dioxa-4-thia-7,13-diazacyclopentadecane-3,6,14-trione (CID 559433) is 1,10-dioxa-4-thia-7,13-diazacyclopentadecane-3,6,14-trione.
What is the SMILES notation for 1,10-dioxa-4-thia-7,13-diazacyclopentadecane-3,6,14-trione?
The canonical SMILES for 1,10-dioxa-4-thia-7,13-diazacyclopentadecane-3,6,14-trione is O=C1COCC(=O)SCC(=O)NCCOCCN1.
What is the InChIKey of 1,10-dioxa-4-thia-7,13-diazacyclopentadecane-3,6,14-trione?
The InChIKey is DKKOJQCGAHGSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5S/c13-8-5-17-6-10(15)18-7-9(14)12-2-4-16-3-1-11-8/h1-7H2,(H,11,13)(H,12,14).
What are the key properties of 1,10-dioxa-4-thia-7,13-diazacyclopentadecane-3,6,14-trione?
1,10-dioxa-4-thia-7,13-diazacyclopentadecane-3,6,14-trione has a molecular weight of 276.31 g/mol, XLogP of -1.47, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dioxa-4-thia-7,13-diazacyclopentadecane-3,6,14-trione is sourced from PubChem (CID 559433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).