1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl acetate

C11H20O4S2 — CID 15932815

IUPAC1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl acetate
SMILESCC(=O)OCC1CSCCOCCOCCS1
InChIInChI=1S/C11H20O4S2/c1-10(12)15-8-11-9-16-6-4-13-2-3-14-5-7-17-11/h11H,2-9H2,1H3
InChIKeyNAQPYUAQJBSCCA-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.43
Rot. Bonds2

About 1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl acetate

1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl acetate (PubChem CID 15932815) has the molecular formula C11H20O4S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl acetate.

Molecular Properties

Compound Name1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl acetate
PubChem CID15932815
Molecular FormulaC11H20O4S2
Molecular Weight280.41 g/mol
Exact Mass280.08
IUPAC Name1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl acetate
SMILESCC(=O)OCC1CSCCOCCOCCS1
InChIInChI=1S/C11H20O4S2/c1-10(12)15-8-11-9-16-6-4-13-2-3-14-5-7-17-11/h11H,2-9H2,1H3
InChIKeyNAQPYUAQJBSCCA-UHFFFAOYSA-N
XLogP1.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl acetate 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 1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl acetate?
The IUPAC name of 1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl acetate (CID 15932815) is 1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl acetate.
What is the SMILES notation for 1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl acetate?
The canonical SMILES for 1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl acetate is CC(=O)OCC1CSCCOCCOCCS1.
What is the InChIKey of 1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl acetate?
The InChIKey is NAQPYUAQJBSCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S2/c1-10(12)15-8-11-9-16-6-4-13-2-3-14-5-7-17-11/h11H,2-9H2,1H3.
What are the key properties of 1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl acetate?
1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl acetate has a molecular weight of 280.41 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl acetate is sourced from PubChem (CID 15932815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).