2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

C6H7O4S- — CID 78442606

IUPAC2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESO=C([O-])CC1C=CS(=O)(=O)C1
InChIInChI=1S/C6H8O4S/c7-6(8)3-5-1-2-11(9,10)4-5/h1-2,5H,3-4H2,(H,7,8)/p-1
InChIKeySLMDSFRWWIKZCT-UHFFFAOYSA-M
MW175.18 g/mol
LogP-1.32
Rot. Bonds2

About 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (PubChem CID 78442606) has the molecular formula C6H7O4S- and a molecular weight of 175.18 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
PubChem CID78442606
Molecular FormulaC6H7O4S-
Molecular Weight175.18 g/mol
Exact Mass175.01
IUPAC Name2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESO=C([O-])CC1C=CS(=O)(=O)C1
InChIInChI=1S/C6H8O4S/c7-6(8)3-5-1-2-11(9,10)4-5/h1-2,5H,3-4H2,(H,7,8)/p-1
InChIKeySLMDSFRWWIKZCT-UHFFFAOYSA-M
XLogP-1.32
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (CID 78442606) is 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is O=C([O-])CC1C=CS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The InChIKey is SLMDSFRWWIKZCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O4S/c7-6(8)3-5-1-2-11(9,10)4-5/h1-2,5H,3-4H2,(H,7,8)/p-1.
What are the key properties of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate has a molecular weight of 175.18 g/mol, XLogP of -1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is sourced from PubChem (CID 78442606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).