S-(1,1-dioxothiolan-3-yl) ethanethioate

C6H10O3S2 — CID 5140745

IUPACS-(1,1-dioxothiolan-3-yl) ethanethioate
SMILESCC(=O)SC1CCS(=O)(=O)C1
InChIInChI=1S/C6H10O3S2/c1-5(7)10-6-2-3-11(8,9)4-6/h6H,2-4H2,1H3
InChIKeyXPQLUHYRXBWTNL-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.45
Rot. Bonds1

About S-(1,1-dioxothiolan-3-yl) ethanethioate

S-(1,1-dioxothiolan-3-yl) ethanethioate (PubChem CID 5140745) has the molecular formula C6H10O3S2 and a molecular weight of 194.28 g/mol. Its IUPAC name is S-(1,1-dioxothiolan-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(1,1-dioxothiolan-3-yl) ethanethioate
PubChem CID5140745
Molecular FormulaC6H10O3S2
Molecular Weight194.28 g/mol
Exact Mass194.01
IUPAC NameS-(1,1-dioxothiolan-3-yl) ethanethioate
SMILESCC(=O)SC1CCS(=O)(=O)C1
InChIInChI=1S/C6H10O3S2/c1-5(7)10-6-2-3-11(8,9)4-6/h6H,2-4H2,1H3
InChIKeyXPQLUHYRXBWTNL-UHFFFAOYSA-N
XLogP0.45
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dioxothiolan-3-yl) ethanethioate?
The IUPAC name of S-(1,1-dioxothiolan-3-yl) ethanethioate (CID 5140745) is S-(1,1-dioxothiolan-3-yl) ethanethioate.
What is the SMILES notation for S-(1,1-dioxothiolan-3-yl) ethanethioate?
The canonical SMILES for S-(1,1-dioxothiolan-3-yl) ethanethioate is CC(=O)SC1CCS(=O)(=O)C1.
What is the InChIKey of S-(1,1-dioxothiolan-3-yl) ethanethioate?
The InChIKey is XPQLUHYRXBWTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S2/c1-5(7)10-6-2-3-11(8,9)4-6/h6H,2-4H2,1H3.
What are the key properties of S-(1,1-dioxothiolan-3-yl) ethanethioate?
S-(1,1-dioxothiolan-3-yl) ethanethioate has a molecular weight of 194.28 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,1-dioxothiolan-3-yl) ethanethioate is sourced from PubChem (CID 5140745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).