1,4-dioxa-10,13-dithia-7,16-diazacyclooctadecane-8,15-dione

C12H22N2O4S2 — CID 162625192

IUPAC1,4-dioxa-10,13-dithia-7,16-diazacyclooctadecane-8,15-dione
SMILESO=C1CSCCSCC(=O)NCCOCCOCCN1
InChIInChI=1S/C12H22N2O4S2/c15-11-9-19-7-8-20-10-12(16)14-2-4-18-6-5-17-3-1-13-11/h1-10H2,(H,13,15)(H,14,16)
InChIKeyFOGGHYCGXBVJNR-UHFFFAOYSA-N
MW322.45 g/mol
LogP-0.27
Rot. Bonds

About 1,4-dioxa-10,13-dithia-7,16-diazacyclooctadecane-8,15-dione

1,4-dioxa-10,13-dithia-7,16-diazacyclooctadecane-8,15-dione (PubChem CID 162625192) has the molecular formula C12H22N2O4S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1,4-dioxa-10,13-dithia-7,16-diazacyclooctadecane-8,15-dione.

Molecular Properties

Compound Name1,4-dioxa-10,13-dithia-7,16-diazacyclooctadecane-8,15-dione
PubChem CID162625192
Molecular FormulaC12H22N2O4S2
Molecular Weight322.45 g/mol
Exact Mass322.10
IUPAC Name1,4-dioxa-10,13-dithia-7,16-diazacyclooctadecane-8,15-dione
SMILESO=C1CSCCSCC(=O)NCCOCCOCCN1
InChIInChI=1S/C12H22N2O4S2/c15-11-9-19-7-8-20-10-12(16)14-2-4-18-6-5-17-3-1-13-11/h1-10H2,(H,13,15)(H,14,16)
InChIKeyFOGGHYCGXBVJNR-UHFFFAOYSA-N
XLogP-0.27
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-10,13-dithia-7,16-diazacyclooctadecane-8,15-dione?
The IUPAC name of 1,4-dioxa-10,13-dithia-7,16-diazacyclooctadecane-8,15-dione (CID 162625192) is 1,4-dioxa-10,13-dithia-7,16-diazacyclooctadecane-8,15-dione.
What is the SMILES notation for 1,4-dioxa-10,13-dithia-7,16-diazacyclooctadecane-8,15-dione?
The canonical SMILES for 1,4-dioxa-10,13-dithia-7,16-diazacyclooctadecane-8,15-dione is O=C1CSCCSCC(=O)NCCOCCOCCN1.
What is the InChIKey of 1,4-dioxa-10,13-dithia-7,16-diazacyclooctadecane-8,15-dione?
The InChIKey is FOGGHYCGXBVJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S2/c15-11-9-19-7-8-20-10-12(16)14-2-4-18-6-5-17-3-1-13-11/h1-10H2,(H,13,15)(H,14,16).
What are the key properties of 1,4-dioxa-10,13-dithia-7,16-diazacyclooctadecane-8,15-dione?
1,4-dioxa-10,13-dithia-7,16-diazacyclooctadecane-8,15-dione has a molecular weight of 322.45 g/mol, XLogP of -0.27, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-10,13-dithia-7,16-diazacyclooctadecane-8,15-dione is sourced from PubChem (CID 162625192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).