1,10-dioxa-4,16-dithia-7,13-diazacyclooctadecane

C12H26N2O2S2 — CID 11770870

IUPAC1,10-dioxa-4,16-dithia-7,13-diazacyclooctadecane
SMILESC1COCCNCCSCCOCCSCCN1
InChIInChI=1S/C12H26N2O2S2/c1-5-15-6-2-14-4-10-18-12-8-16-7-11-17-9-3-13-1/h13-14H,1-12H2
InChIKeyKBFWOVQTXFJHQH-UHFFFAOYSA-N
MW294.49 g/mol
LogP0.68
Rot. Bonds

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

1,10-dioxa-4,16-dithia-7,13-diazacyclooctadecane (PubChem CID 11770870) has the molecular formula C12H26N2O2S2 and a molecular weight of 294.49 g/mol. Its IUPAC name is 1,10-dioxa-4,16-dithia-7,13-diazacyclooctadecane.

Molecular Properties

Compound Name1,10-dioxa-4,16-dithia-7,13-diazacyclooctadecane
PubChem CID11770870
Molecular FormulaC12H26N2O2S2
Molecular Weight294.49 g/mol
Exact Mass294.14
IUPAC Name1,10-dioxa-4,16-dithia-7,13-diazacyclooctadecane
SMILESC1COCCNCCSCCOCCSCCN1
InChIInChI=1S/C12H26N2O2S2/c1-5-15-6-2-14-4-10-18-12-8-16-7-11-17-9-3-13-1/h13-14H,1-12H2
InChIKeyKBFWOVQTXFJHQH-UHFFFAOYSA-N
XLogP0.68
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,10-dioxa-4,16-dithia-7,13-diazacyclooctadecane?
The IUPAC name of 1,10-dioxa-4,16-dithia-7,13-diazacyclooctadecane (CID 11770870) is 1,10-dioxa-4,16-dithia-7,13-diazacyclooctadecane.
What is the SMILES notation for 1,10-dioxa-4,16-dithia-7,13-diazacyclooctadecane?
The canonical SMILES for 1,10-dioxa-4,16-dithia-7,13-diazacyclooctadecane is C1COCCNCCSCCOCCSCCN1.
What is the InChIKey of 1,10-dioxa-4,16-dithia-7,13-diazacyclooctadecane?
The InChIKey is KBFWOVQTXFJHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S2/c1-5-15-6-2-14-4-10-18-12-8-16-7-11-17-9-3-13-1/h13-14H,1-12H2.
What are the key properties of 1,10-dioxa-4,16-dithia-7,13-diazacyclooctadecane?
1,10-dioxa-4,16-dithia-7,13-diazacyclooctadecane has a molecular weight of 294.49 g/mol, XLogP of 0.68, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dioxa-4,16-dithia-7,13-diazacyclooctadecane is sourced from PubChem (CID 11770870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).