8-methyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione

C9H14O4S2 — CID 15186312

IUPAC8-methyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione
SMILESCC1CSCC(=O)OCCOC(=O)CS1
InChIInChI=1S/C9H14O4S2/c1-7-4-14-5-8(10)12-2-3-13-9(11)6-15-7/h7H,2-6H2,1H3
InChIKeyACQMLNLSTHISOC-UHFFFAOYSA-N
MW250.34 g/mol
LogP0.94
Rot. Bonds

About 8-methyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione

8-methyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione (PubChem CID 15186312) has the molecular formula C9H14O4S2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 8-methyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione.

Molecular Properties

Compound Name8-methyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione
PubChem CID15186312
Molecular FormulaC9H14O4S2
Molecular Weight250.34 g/mol
Exact Mass250.03
IUPAC Name8-methyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione
SMILESCC1CSCC(=O)OCCOC(=O)CS1
InChIInChI=1S/C9H14O4S2/c1-7-4-14-5-8(10)12-2-3-13-9(11)6-15-7/h7H,2-6H2,1H3
InChIKeyACQMLNLSTHISOC-UHFFFAOYSA-N
XLogP0.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione?
The IUPAC name of 8-methyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione (CID 15186312) is 8-methyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione.
What is the SMILES notation for 8-methyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione?
The canonical SMILES for 8-methyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione is CC1CSCC(=O)OCCOC(=O)CS1.
What is the InChIKey of 8-methyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione?
The InChIKey is ACQMLNLSTHISOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S2/c1-7-4-14-5-8(10)12-2-3-13-9(11)6-15-7/h7H,2-6H2,1H3.
What are the key properties of 8-methyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione?
8-methyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione has a molecular weight of 250.34 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione is sourced from PubChem (CID 15186312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).