8-benzyl-1,4-dioxa-7,10-dithiacyclododecane

C15H22O2S2 — CID 71445141

IUPAC8-benzyl-1,4-dioxa-7,10-dithiacyclododecane
SMILESc1ccc(CC2CSCCOCCOCCS2)cc1
InChIInChI=1S/C15H22O2S2/c1-2-4-14(5-3-1)12-15-13-18-10-8-16-6-7-17-9-11-19-15/h1-5,15H,6-13H2
InChIKeyOSFBQSFFILOMBI-UHFFFAOYSA-N
MW298.47 g/mol
LogP3.11
Rot. Bonds2

About 8-benzyl-1,4-dioxa-7,10-dithiacyclododecane

8-benzyl-1,4-dioxa-7,10-dithiacyclododecane (PubChem CID 71445141) has the molecular formula C15H22O2S2 and a molecular weight of 298.47 g/mol. Its IUPAC name is 8-benzyl-1,4-dioxa-7,10-dithiacyclododecane.

Molecular Properties

Compound Name8-benzyl-1,4-dioxa-7,10-dithiacyclododecane
PubChem CID71445141
Molecular FormulaC15H22O2S2
Molecular Weight298.47 g/mol
Exact Mass298.11
IUPAC Name8-benzyl-1,4-dioxa-7,10-dithiacyclododecane
SMILESc1ccc(CC2CSCCOCCOCCS2)cc1
InChIInChI=1S/C15H22O2S2/c1-2-4-14(5-3-1)12-15-13-18-10-8-16-6-7-17-9-11-19-15/h1-5,15H,6-13H2
InChIKeyOSFBQSFFILOMBI-UHFFFAOYSA-N
XLogP3.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-1,4-dioxa-7,10-dithiacyclododecane?
The IUPAC name of 8-benzyl-1,4-dioxa-7,10-dithiacyclododecane (CID 71445141) is 8-benzyl-1,4-dioxa-7,10-dithiacyclododecane.
What is the SMILES notation for 8-benzyl-1,4-dioxa-7,10-dithiacyclododecane?
The canonical SMILES for 8-benzyl-1,4-dioxa-7,10-dithiacyclododecane is c1ccc(CC2CSCCOCCOCCS2)cc1.
What is the InChIKey of 8-benzyl-1,4-dioxa-7,10-dithiacyclododecane?
The InChIKey is OSFBQSFFILOMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S2/c1-2-4-14(5-3-1)12-15-13-18-10-8-16-6-7-17-9-11-19-15/h1-5,15H,6-13H2.
What are the key properties of 8-benzyl-1,4-dioxa-7,10-dithiacyclododecane?
8-benzyl-1,4-dioxa-7,10-dithiacyclododecane has a molecular weight of 298.47 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-1,4-dioxa-7,10-dithiacyclododecane is sourced from PubChem (CID 71445141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).