1,4,7-trithia-10,13-diazacyclopentadecane-9,14-dione

C10H18N2O2S3 — CID 86227329

IUPAC1,4,7-trithia-10,13-diazacyclopentadecane-9,14-dione
SMILESO=C1CSCCSCCSCC(=O)NCCN1
InChIInChI=1S/C10H18N2O2S3/c13-9-7-16-5-3-15-4-6-17-8-10(14)12-2-1-11-9/h1-8H2,(H,11,13)(H,12,14)
InChIKeyRXWOWEGGZGUDAV-UHFFFAOYSA-N
MW294.47 g/mol
LogP0.43
Rot. Bonds

About 1,4,7-trithia-10,13-diazacyclopentadecane-9,14-dione

1,4,7-trithia-10,13-diazacyclopentadecane-9,14-dione (PubChem CID 86227329) has the molecular formula C10H18N2O2S3 and a molecular weight of 294.47 g/mol. Its IUPAC name is 1,4,7-trithia-10,13-diazacyclopentadecane-9,14-dione.

Molecular Properties

Compound Name1,4,7-trithia-10,13-diazacyclopentadecane-9,14-dione
PubChem CID86227329
Molecular FormulaC10H18N2O2S3
Molecular Weight294.47 g/mol
Exact Mass294.05
IUPAC Name1,4,7-trithia-10,13-diazacyclopentadecane-9,14-dione
SMILESO=C1CSCCSCCSCC(=O)NCCN1
InChIInChI=1S/C10H18N2O2S3/c13-9-7-16-5-3-15-4-6-17-8-10(14)12-2-1-11-9/h1-8H2,(H,11,13)(H,12,14)
InChIKeyRXWOWEGGZGUDAV-UHFFFAOYSA-N
XLogP0.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4,7-trithia-10,13-diazacyclopentadecane-9,14-dione?
The IUPAC name of 1,4,7-trithia-10,13-diazacyclopentadecane-9,14-dione (CID 86227329) is 1,4,7-trithia-10,13-diazacyclopentadecane-9,14-dione.
What is the SMILES notation for 1,4,7-trithia-10,13-diazacyclopentadecane-9,14-dione?
The canonical SMILES for 1,4,7-trithia-10,13-diazacyclopentadecane-9,14-dione is O=C1CSCCSCCSCC(=O)NCCN1.
What is the InChIKey of 1,4,7-trithia-10,13-diazacyclopentadecane-9,14-dione?
The InChIKey is RXWOWEGGZGUDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S3/c13-9-7-16-5-3-15-4-6-17-8-10(14)12-2-1-11-9/h1-8H2,(H,11,13)(H,12,14).
What are the key properties of 1,4,7-trithia-10,13-diazacyclopentadecane-9,14-dione?
1,4,7-trithia-10,13-diazacyclopentadecane-9,14-dione has a molecular weight of 294.47 g/mol, XLogP of 0.43, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-trithia-10,13-diazacyclopentadecane-9,14-dione is sourced from PubChem (CID 86227329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).