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

C12H20O4S2 — CID 15186319

IUPAC8-butyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione
SMILESCCCCC1CSCC(=O)OCCOC(=O)CS1
InChIInChI=1S/C12H20O4S2/c1-2-3-4-10-7-17-8-11(13)15-5-6-16-12(14)9-18-10/h10H,2-9H2,1H3
InChIKeyBDDKIENHAYCMQY-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.11
Rot. Bonds3

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

8-butyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione (PubChem CID 15186319) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 8-butyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione.

Molecular Properties

Compound Name8-butyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione
PubChem CID15186319
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Name8-butyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione
SMILESCCCCC1CSCC(=O)OCCOC(=O)CS1
InChIInChI=1S/C12H20O4S2/c1-2-3-4-10-7-17-8-11(13)15-5-6-16-12(14)9-18-10/h10H,2-9H2,1H3
InChIKeyBDDKIENHAYCMQY-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Diethyl thiodipropionate
CID 69603
2,3-Bis(acetylsulfanyl)propyl acetate
CID 42924
1,11-(3,6,9-Trioxaundecyl) bis-3-(dodecylthio) proprionate
CID 93351
Dithiothreitol tetraacetate
CID 162250
Ethanethioic acid, S1,S1'-((2R,3R)-2,3-bis(acetyloxy)-1,4-butanediyl) ester
CID 100935
2,3-Bis(propanoylsulfanyl)propyl propanoate
CID 474235
1,4,10,13-Tetraoxa-7,16-dithiacyclooctadecane-5,9-dione
CID 326438
1,2-Di(carboethoxymethylthio) propane
CID 21723582
2-(Decylthio)ethyl acetate
CID 129727193
Ethyl 2-(4-fluorohexylsulfanyl)acetate
CID 123353146
Propyl 2-(6-fluorohexylsulfanyl)acetate
CID 123406947
Ethyl 2-(6-fluorohexylsulfanyl)acetate
CID 123471826

Frequently Asked Questions

What is the IUPAC name of 8-butyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione?
The IUPAC name of 8-butyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione (CID 15186319) is 8-butyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione.
What is the SMILES notation for 8-butyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione?
The canonical SMILES for 8-butyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione is CCCCC1CSCC(=O)OCCOC(=O)CS1.
What is the InChIKey of 8-butyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione?
The InChIKey is BDDKIENHAYCMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S2/c1-2-3-4-10-7-17-8-11(13)15-5-6-16-12(14)9-18-10/h10H,2-9H2,1H3.
What are the key properties of 8-butyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione?
8-butyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione has a molecular weight of 292.42 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione is sourced from PubChem (CID 15186319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).