1-oxa-4,10,16-trithia-7,13-diazacyclooctadecane

C12H26N2OS3 — CID 10935832

IUPAC1-oxa-4,10,16-trithia-7,13-diazacyclooctadecane
SMILESC1CSCCNCCSCCOCCSCCN1
InChIInChI=1S/C12H26N2OS3/c1-7-16-8-2-14-4-10-18-12-6-15-5-11-17-9-3-13-1/h13-14H,1-12H2
InChIKeySLJKDXMTQMYBDP-UHFFFAOYSA-N
MW310.55 g/mol
LogP1.40
Rot. Bonds

About 1-oxa-4,10,16-trithia-7,13-diazacyclooctadecane

1-oxa-4,10,16-trithia-7,13-diazacyclooctadecane (PubChem CID 10935832) has the molecular formula C12H26N2OS3 and a molecular weight of 310.55 g/mol. Its IUPAC name is 1-oxa-4,10,16-trithia-7,13-diazacyclooctadecane.

Molecular Properties

Compound Name1-oxa-4,10,16-trithia-7,13-diazacyclooctadecane
PubChem CID10935832
Molecular FormulaC12H26N2OS3
Molecular Weight310.55 g/mol
Exact Mass310.12
IUPAC Name1-oxa-4,10,16-trithia-7,13-diazacyclooctadecane
SMILESC1CSCCNCCSCCOCCSCCN1
InChIInChI=1S/C12H26N2OS3/c1-7-16-8-2-14-4-10-18-12-6-15-5-11-17-9-3-13-1/h13-14H,1-12H2
InChIKeySLJKDXMTQMYBDP-UHFFFAOYSA-N
XLogP1.40
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.55
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-oxa-4,10,16-trithia-7,13-diazacyclooctadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-oxa-4,10,16-trithia-7,13-diazacyclooctadecane?
The IUPAC name of 1-oxa-4,10,16-trithia-7,13-diazacyclooctadecane (CID 10935832) is 1-oxa-4,10,16-trithia-7,13-diazacyclooctadecane.
What is the SMILES notation for 1-oxa-4,10,16-trithia-7,13-diazacyclooctadecane?
The canonical SMILES for 1-oxa-4,10,16-trithia-7,13-diazacyclooctadecane is C1CSCCNCCSCCOCCSCCN1.
What is the InChIKey of 1-oxa-4,10,16-trithia-7,13-diazacyclooctadecane?
The InChIKey is SLJKDXMTQMYBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS3/c1-7-16-8-2-14-4-10-18-12-6-15-5-11-17-9-3-13-1/h13-14H,1-12H2.
What are the key properties of 1-oxa-4,10,16-trithia-7,13-diazacyclooctadecane?
1-oxa-4,10,16-trithia-7,13-diazacyclooctadecane has a molecular weight of 310.55 g/mol, XLogP of 1.40, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-4,10,16-trithia-7,13-diazacyclooctadecane is sourced from PubChem (CID 10935832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).