3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]oxan-2-one

C11H18O2S2 — CID 11311178

IUPAC3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]oxan-2-one
SMILESCC1(CCC2CCCOC2=O)SCCS1
InChIInChI=1S/C11H18O2S2/c1-11(14-7-8-15-11)5-4-9-3-2-6-13-10(9)12/h9H,2-8H2,1H3
InChIKeyRHJYLHYDLDPBBG-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.92
Rot. Bonds3

About 3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]oxan-2-one

3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]oxan-2-one (PubChem CID 11311178) has the molecular formula C11H18O2S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]oxan-2-one.

Molecular Properties

Compound Name3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]oxan-2-one
PubChem CID11311178
Molecular FormulaC11H18O2S2
Molecular Weight246.40 g/mol
Exact Mass246.07
IUPAC Name3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]oxan-2-one
SMILESCC1(CCC2CCCOC2=O)SCCS1
InChIInChI=1S/C11H18O2S2/c1-11(14-7-8-15-11)5-4-9-3-2-6-13-10(9)12/h9H,2-8H2,1H3
InChIKeyRHJYLHYDLDPBBG-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]oxan-2-one?
The IUPAC name of 3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]oxan-2-one (CID 11311178) is 3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]oxan-2-one.
What is the SMILES notation for 3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]oxan-2-one?
The canonical SMILES for 3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]oxan-2-one is CC1(CCC2CCCOC2=O)SCCS1.
What is the InChIKey of 3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]oxan-2-one?
The InChIKey is RHJYLHYDLDPBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S2/c1-11(14-7-8-15-11)5-4-9-3-2-6-13-10(9)12/h9H,2-8H2,1H3.
What are the key properties of 3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]oxan-2-one?
3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]oxan-2-one has a molecular weight of 246.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]oxan-2-one is sourced from PubChem (CID 11311178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).