1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-one

C9H16O4S — CID 105114648

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-one
SMILESCCOCC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O4S/c1-2-13-6-9(10)5-8-3-4-14(11,12)7-8/h8H,2-7H2,1H3
InChIKeyXLCPZBKZVFRHQJ-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.42
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-one

1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-one (PubChem CID 105114648) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-one.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-one
PubChem CID105114648
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-one
SMILESCCOCC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O4S/c1-2-13-6-9(10)5-8-3-4-14(11,12)7-8/h8H,2-7H2,1H3
InChIKeyXLCPZBKZVFRHQJ-UHFFFAOYSA-N
XLogP0.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one
CID 105112489
1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-ol
CID 105111757
ethyl 2-[2-[(1,1-dioxothiolan-3-yl)methylamino]ethoxy]acetate
CID 103242576
methyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]-propylamino]acetate
CID 55006150
N-(1,1-dioxothiolan-3-yl)-2-ethoxyacetamide;molecular hydrogen;propane
CID 164909794
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105123439
2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxypropyl)-N-methylacetamide
CID 62332937
2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylacetamide
CID 171049196
N-(azetidin-3-yl)-2-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 66216056
1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one
CID 105080030
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
CID 61234404

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-one?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-one (CID 105114648) is 1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-one.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-one?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-one is CCOCC(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-one?
The InChIKey is XLCPZBKZVFRHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-2-13-6-9(10)5-8-3-4-14(11,12)7-8/h8H,2-7H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-one?
1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-one has a molecular weight of 220.29 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-one is sourced from PubChem (CID 105114648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).