1-(2-ethyl-1,3-dithiolan-2-yl)propan-2-one

C8H14OS2 — CID 14111946

IUPAC1-(2-ethyl-1,3-dithiolan-2-yl)propan-2-one
SMILESCCC1(CC(C)=O)SCCS1
InChIInChI=1S/C8H14OS2/c1-3-8(6-7(2)9)10-4-5-11-8/h3-6H2,1-2H3
InChIKeyGBDCTGJPVWTEAQ-UHFFFAOYSA-N
MW190.33 g/mol
LogP2.55
Rot. Bonds3

About 1-(2-ethyl-1,3-dithiolan-2-yl)propan-2-one

1-(2-ethyl-1,3-dithiolan-2-yl)propan-2-one (PubChem CID 14111946) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is 1-(2-ethyl-1,3-dithiolan-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-ethyl-1,3-dithiolan-2-yl)propan-2-one
PubChem CID14111946
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC Name1-(2-ethyl-1,3-dithiolan-2-yl)propan-2-one
SMILESCCC1(CC(C)=O)SCCS1
InChIInChI=1S/C8H14OS2/c1-3-8(6-7(2)9)10-4-5-11-8/h3-6H2,1-2H3
InChIKeyGBDCTGJPVWTEAQ-UHFFFAOYSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,3-dithiolan-2-yl)propan-2-one?
The IUPAC name of 1-(2-ethyl-1,3-dithiolan-2-yl)propan-2-one (CID 14111946) is 1-(2-ethyl-1,3-dithiolan-2-yl)propan-2-one.
What is the SMILES notation for 1-(2-ethyl-1,3-dithiolan-2-yl)propan-2-one?
The canonical SMILES for 1-(2-ethyl-1,3-dithiolan-2-yl)propan-2-one is CCC1(CC(C)=O)SCCS1.
What is the InChIKey of 1-(2-ethyl-1,3-dithiolan-2-yl)propan-2-one?
The InChIKey is GBDCTGJPVWTEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS2/c1-3-8(6-7(2)9)10-4-5-11-8/h3-6H2,1-2H3.
What are the key properties of 1-(2-ethyl-1,3-dithiolan-2-yl)propan-2-one?
1-(2-ethyl-1,3-dithiolan-2-yl)propan-2-one has a molecular weight of 190.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,3-dithiolan-2-yl)propan-2-one is sourced from PubChem (CID 14111946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).