1,4,10-trioxa-13-thia-7,16-diazacyclooctadecane-8,12,15-trione

C12H20N2O6S — CID 588387

IUPAC1,4,10-trioxa-13-thia-7,16-diazacyclooctadecane-8,12,15-trione
SMILESO=C1COCC(=O)SCC(=O)NCCOCCOCCN1
InChIInChI=1S/C12H20N2O6S/c15-10-7-20-8-12(17)21-9-11(16)14-2-4-19-6-5-18-3-1-13-10/h1-9H2,(H,13,15)(H,14,16)
InChIKeyDPJWDLVZFPXCSX-UHFFFAOYSA-N
MW320.37 g/mol
LogP-1.46
Rot. Bonds

About 1,4,10-trioxa-13-thia-7,16-diazacyclooctadecane-8,12,15-trione

1,4,10-trioxa-13-thia-7,16-diazacyclooctadecane-8,12,15-trione (PubChem CID 588387) has the molecular formula C12H20N2O6S and a molecular weight of 320.37 g/mol. Its IUPAC name is 1,4,10-trioxa-13-thia-7,16-diazacyclooctadecane-8,12,15-trione.

Molecular Properties

Compound Name1,4,10-trioxa-13-thia-7,16-diazacyclooctadecane-8,12,15-trione
PubChem CID588387
Molecular FormulaC12H20N2O6S
Molecular Weight320.37 g/mol
Exact Mass320.10
IUPAC Name1,4,10-trioxa-13-thia-7,16-diazacyclooctadecane-8,12,15-trione
SMILESO=C1COCC(=O)SCC(=O)NCCOCCOCCN1
InChIInChI=1S/C12H20N2O6S/c15-10-7-20-8-12(17)21-9-11(16)14-2-4-19-6-5-18-3-1-13-10/h1-9H2,(H,13,15)(H,14,16)
InChIKeyDPJWDLVZFPXCSX-UHFFFAOYSA-N
XLogP-1.46
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,10-trioxa-13-thia-7,16-diazacyclooctadecane-8,12,15-trione?
The IUPAC name of 1,4,10-trioxa-13-thia-7,16-diazacyclooctadecane-8,12,15-trione (CID 588387) is 1,4,10-trioxa-13-thia-7,16-diazacyclooctadecane-8,12,15-trione.
What is the SMILES notation for 1,4,10-trioxa-13-thia-7,16-diazacyclooctadecane-8,12,15-trione?
The canonical SMILES for 1,4,10-trioxa-13-thia-7,16-diazacyclooctadecane-8,12,15-trione is O=C1COCC(=O)SCC(=O)NCCOCCOCCN1.
What is the InChIKey of 1,4,10-trioxa-13-thia-7,16-diazacyclooctadecane-8,12,15-trione?
The InChIKey is DPJWDLVZFPXCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6S/c15-10-7-20-8-12(17)21-9-11(16)14-2-4-19-6-5-18-3-1-13-10/h1-9H2,(H,13,15)(H,14,16).
What are the key properties of 1,4,10-trioxa-13-thia-7,16-diazacyclooctadecane-8,12,15-trione?
1,4,10-trioxa-13-thia-7,16-diazacyclooctadecane-8,12,15-trione has a molecular weight of 320.37 g/mol, XLogP of -1.46, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,10-trioxa-13-thia-7,16-diazacyclooctadecane-8,12,15-trione is sourced from PubChem (CID 588387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).