(1,1-dioxo-2,5-dihydrothiophen-2-yl) acetate

C6H8O4S — CID 5249297

IUPAC(1,1-dioxo-2,5-dihydrothiophen-2-yl) acetate
SMILESCC(=O)OC1C=CCS1(=O)=O
InChIInChI=1S/C6H8O4S/c1-5(7)10-6-3-2-4-11(6,8)9/h2-3,6H,4H2,1H3
InChIKeyGIJPHMMOOJOZEF-UHFFFAOYSA-N
MW176.19 g/mol
LogP-0.14
Rot. Bonds1

About (1,1-dioxo-2,5-dihydrothiophen-2-yl) acetate

(1,1-dioxo-2,5-dihydrothiophen-2-yl) acetate (PubChem CID 5249297) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is (1,1-dioxo-2,5-dihydrothiophen-2-yl) acetate.

Molecular Properties

Compound Name(1,1-dioxo-2,5-dihydrothiophen-2-yl) acetate
PubChem CID5249297
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Name(1,1-dioxo-2,5-dihydrothiophen-2-yl) acetate
SMILESCC(=O)OC1C=CCS1(=O)=O
InChIInChI=1S/C6H8O4S/c1-5(7)10-6-3-2-4-11(6,8)9/h2-3,6H,4H2,1H3
InChIKeyGIJPHMMOOJOZEF-UHFFFAOYSA-N
XLogP-0.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Acrylic acid, 3-(ethylsulfonyl)-, ethyl ester
CID 6435230
Methoxysulfolene
CID 91031158
methyl (E)-4-methylsulfonylbut-2-enoate
CID 6069960
2-Acetoxy-2,5-dihydrothiophene
CID 129784804
2,3-bis(ethylsulfonyl)-2H-furan-5-one
CID 11065440
[(E)-3-methylsulfonylprop-2-enyl] acetate
CID 11423900
ethyl 2-[(E)-but-2-en-2-yl]sulfonylacetate
CID 21604324
3-Ethylsulfonyl-2,5-dihydrofuran
CID 12543463
[(E)-4-methylsulfonyloxybut-2-enyl] acetate
CID 13693075
Ethyl 2-prop-2-enylsulfonylacetate
CID 14648347
2-(Methylsulfonyl)ethyl acrylate
CID 18426508
3-Methylsulfonylprop-2-enyl acetate
CID 54002799

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-2,5-dihydrothiophen-2-yl) acetate?
The IUPAC name of (1,1-dioxo-2,5-dihydrothiophen-2-yl) acetate (CID 5249297) is (1,1-dioxo-2,5-dihydrothiophen-2-yl) acetate.
What is the SMILES notation for (1,1-dioxo-2,5-dihydrothiophen-2-yl) acetate?
The canonical SMILES for (1,1-dioxo-2,5-dihydrothiophen-2-yl) acetate is CC(=O)OC1C=CCS1(=O)=O.
What is the InChIKey of (1,1-dioxo-2,5-dihydrothiophen-2-yl) acetate?
The InChIKey is GIJPHMMOOJOZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4S/c1-5(7)10-6-3-2-4-11(6,8)9/h2-3,6H,4H2,1H3.
What are the key properties of (1,1-dioxo-2,5-dihydrothiophen-2-yl) acetate?
(1,1-dioxo-2,5-dihydrothiophen-2-yl) acetate has a molecular weight of 176.19 g/mol, XLogP of -0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-2,5-dihydrothiophen-2-yl) acetate is sourced from PubChem (CID 5249297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).