S-(1,1-dioxo-4-propanoyl-2,5-dihydrothiophen-3-yl) ethanethioate

C9H12O4S2 — CID 11010316

IUPACS-(1,1-dioxo-4-propanoyl-2,5-dihydrothiophen-3-yl) ethanethioate
SMILESCCC(=O)C1=C(SC(C)=O)CS(=O)(=O)C1
InChIInChI=1S/C9H12O4S2/c1-3-8(11)7-4-15(12,13)5-9(7)14-6(2)10/h3-5H2,1-2H3
InChIKeyAPVWLVWBRATGSU-UHFFFAOYSA-N
MW248.32 g/mol
LogP0.93
Rot. Bonds3

About S-(1,1-dioxo-4-propanoyl-2,5-dihydrothiophen-3-yl) ethanethioate

S-(1,1-dioxo-4-propanoyl-2,5-dihydrothiophen-3-yl) ethanethioate (PubChem CID 11010316) has the molecular formula C9H12O4S2 and a molecular weight of 248.32 g/mol. Its IUPAC name is S-(1,1-dioxo-4-propanoyl-2,5-dihydrothiophen-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(1,1-dioxo-4-propanoyl-2,5-dihydrothiophen-3-yl) ethanethioate
PubChem CID11010316
Molecular FormulaC9H12O4S2
Molecular Weight248.32 g/mol
Exact Mass248.02
IUPAC NameS-(1,1-dioxo-4-propanoyl-2,5-dihydrothiophen-3-yl) ethanethioate
SMILESCCC(=O)C1=C(SC(C)=O)CS(=O)(=O)C1
InChIInChI=1S/C9H12O4S2/c1-3-8(11)7-4-15(12,13)5-9(7)14-6(2)10/h3-5H2,1-2H3
InChIKeyAPVWLVWBRATGSU-UHFFFAOYSA-N
XLogP0.93
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(1,1-dioxo-4-propanoyl-2,5-dihydrothiophen-3-yl) ethanethioate?
The IUPAC name of S-(1,1-dioxo-4-propanoyl-2,5-dihydrothiophen-3-yl) ethanethioate (CID 11010316) is S-(1,1-dioxo-4-propanoyl-2,5-dihydrothiophen-3-yl) ethanethioate.
What is the SMILES notation for S-(1,1-dioxo-4-propanoyl-2,5-dihydrothiophen-3-yl) ethanethioate?
The canonical SMILES for S-(1,1-dioxo-4-propanoyl-2,5-dihydrothiophen-3-yl) ethanethioate is CCC(=O)C1=C(SC(C)=O)CS(=O)(=O)C1.
What is the InChIKey of S-(1,1-dioxo-4-propanoyl-2,5-dihydrothiophen-3-yl) ethanethioate?
The InChIKey is APVWLVWBRATGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S2/c1-3-8(11)7-4-15(12,13)5-9(7)14-6(2)10/h3-5H2,1-2H3.
What are the key properties of S-(1,1-dioxo-4-propanoyl-2,5-dihydrothiophen-3-yl) ethanethioate?
S-(1,1-dioxo-4-propanoyl-2,5-dihydrothiophen-3-yl) ethanethioate has a molecular weight of 248.32 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,1-dioxo-4-propanoyl-2,5-dihydrothiophen-3-yl) ethanethioate is sourced from PubChem (CID 11010316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).