5-butyl-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione

C15H26O4S2 — CID 15186316

IUPAC5-butyl-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione
SMILESCCCCC1CSCC(=O)OCC(C)(C)COC(=O)CS1
InChIInChI=1S/C15H26O4S2/c1-4-5-6-12-7-20-8-13(16)18-10-15(2,3)11-19-14(17)9-21-12/h12H,4-11H2,1-3H3
InChIKeyZXXOFMBOOCRXFP-UHFFFAOYSA-N
MW334.50 g/mol
LogP3.14
Rot. Bonds3

About 5-butyl-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione

5-butyl-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione (PubChem CID 15186316) has the molecular formula C15H26O4S2 and a molecular weight of 334.50 g/mol. Its IUPAC name is 5-butyl-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione.

Molecular Properties

Compound Name5-butyl-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione
PubChem CID15186316
Molecular FormulaC15H26O4S2
Molecular Weight334.50 g/mol
Exact Mass334.13
IUPAC Name5-butyl-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione
SMILESCCCCC1CSCC(=O)OCC(C)(C)COC(=O)CS1
InChIInChI=1S/C15H26O4S2/c1-4-5-6-12-7-20-8-13(16)18-10-15(2,3)11-19-14(17)9-21-12/h12H,4-11H2,1-3H3
InChIKeyZXXOFMBOOCRXFP-UHFFFAOYSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-Bis(acetylsulfanyl)propyl acetate
CID 42924
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CID 106573
2,3-Bis(propanoylsulfanyl)propyl propanoate
CID 474235
1,2-Di(carboethoxymethylthio) propane
CID 21723582
Ethyl 2-(2,2-dimethylpropanoylsulfanyl)acetate
CID 86125696
Ethyl 3-(hexylsulfanyl)-2-methylpropionate
CID 129740147
2,4-Bis(acetylsulfanyl)butyl acetate
CID 474222
2,3-Bis(acetylsulfanyl)butyl acetate
CID 474226
[2-Acetylsulfanyl-3-(2-acetylsulfanylpropylsulfanyl)propyl] acetate
CID 474236
Ethyl (heptylthio)acetate
CID 350359
Ethyl 2-[(3-ethoxy-3-oxopropyl)sulfanyl]-2-methylpropanoate
CID 287567
Diethyl 3,3'-sulfanediylbis(2,2-dimethylpropanoate)
CID 287566

Frequently Asked Questions

What is the IUPAC name of 5-butyl-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione?
The IUPAC name of 5-butyl-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione (CID 15186316) is 5-butyl-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione.
What is the SMILES notation for 5-butyl-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione?
The canonical SMILES for 5-butyl-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione is CCCCC1CSCC(=O)OCC(C)(C)COC(=O)CS1.
What is the InChIKey of 5-butyl-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione?
The InChIKey is ZXXOFMBOOCRXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4S2/c1-4-5-6-12-7-20-8-13(16)18-10-15(2,3)11-19-14(17)9-21-12/h12H,4-11H2,1-3H3.
What are the key properties of 5-butyl-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione?
5-butyl-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione has a molecular weight of 334.50 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione is sourced from PubChem (CID 15186316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).