1-(2-ethyl-1-oxo-1,3-dithian-2-yl)ethanone

C8H14O2S2 — CID 14736520

IUPAC1-(2-ethyl-1-oxo-1,3-dithian-2-yl)ethanone
SMILESCCC1(C(C)=O)SCCCS1=O
InChIInChI=1S/C8H14O2S2/c1-3-8(7(2)9)11-5-4-6-12(8)10/h3-6H2,1-2H3
InChIKeyQWKHCBVZTHUQKD-UHFFFAOYSA-N
MW206.33 g/mol
LogP1.57
Rot. Bonds2

About 1-(2-ethyl-1-oxo-1,3-dithian-2-yl)ethanone

1-(2-ethyl-1-oxo-1,3-dithian-2-yl)ethanone (PubChem CID 14736520) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-(2-ethyl-1-oxo-1,3-dithian-2-yl)ethanone.

Molecular Properties

Compound Name1-(2-ethyl-1-oxo-1,3-dithian-2-yl)ethanone
PubChem CID14736520
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Name1-(2-ethyl-1-oxo-1,3-dithian-2-yl)ethanone
SMILESCCC1(C(C)=O)SCCCS1=O
InChIInChI=1S/C8H14O2S2/c1-3-8(7(2)9)11-5-4-6-12(8)10/h3-6H2,1-2H3
InChIKeyQWKHCBVZTHUQKD-UHFFFAOYSA-N
XLogP1.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1-oxo-1,3-dithian-2-yl)ethanone?
The IUPAC name of 1-(2-ethyl-1-oxo-1,3-dithian-2-yl)ethanone (CID 14736520) is 1-(2-ethyl-1-oxo-1,3-dithian-2-yl)ethanone.
What is the SMILES notation for 1-(2-ethyl-1-oxo-1,3-dithian-2-yl)ethanone?
The canonical SMILES for 1-(2-ethyl-1-oxo-1,3-dithian-2-yl)ethanone is CCC1(C(C)=O)SCCCS1=O.
What is the InChIKey of 1-(2-ethyl-1-oxo-1,3-dithian-2-yl)ethanone?
The InChIKey is QWKHCBVZTHUQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-3-8(7(2)9)11-5-4-6-12(8)10/h3-6H2,1-2H3.
What are the key properties of 1-(2-ethyl-1-oxo-1,3-dithian-2-yl)ethanone?
1-(2-ethyl-1-oxo-1,3-dithian-2-yl)ethanone has a molecular weight of 206.33 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1-oxo-1,3-dithian-2-yl)ethanone is sourced from PubChem (CID 14736520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).