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

C6H10O3S2 — CID 2317799

IUPACS-[(3S)-1,1-dioxothiolan-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C6H10O3S2/c1-5(7)10-6-2-3-11(8,9)4-6/h6H,2-4H2,1H3/t6-/m0/s1
InChIKeyXPQLUHYRXBWTNL-LURJTMIESA-N
MW194.28 g/mol
LogP0.45
Rot. Bonds1

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

S-[(3S)-1,1-dioxothiolan-3-yl] ethanethioate (PubChem CID 2317799) has the molecular formula C6H10O3S2 and a molecular weight of 194.28 g/mol. Its IUPAC name is S-[(3S)-1,1-dioxothiolan-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3S)-1,1-dioxothiolan-3-yl] ethanethioate
PubChem CID2317799
Molecular FormulaC6H10O3S2
Molecular Weight194.28 g/mol
Exact Mass194.01
IUPAC NameS-[(3S)-1,1-dioxothiolan-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C6H10O3S2/c1-5(7)10-6-2-3-11(8,9)4-6/h6H,2-4H2,1H3/t6-/m0/s1
InChIKeyXPQLUHYRXBWTNL-LURJTMIESA-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-[(3S)-1,1-dioxothiolan-3-yl] ethanethioate?
The IUPAC name of S-[(3S)-1,1-dioxothiolan-3-yl] ethanethioate (CID 2317799) is S-[(3S)-1,1-dioxothiolan-3-yl] ethanethioate.
What is the SMILES notation for S-[(3S)-1,1-dioxothiolan-3-yl] ethanethioate?
The canonical SMILES for S-[(3S)-1,1-dioxothiolan-3-yl] ethanethioate is CC(=O)S[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of S-[(3S)-1,1-dioxothiolan-3-yl] ethanethioate?
The InChIKey is XPQLUHYRXBWTNL-LURJTMIESA-N. The full InChI is InChI=1S/C6H10O3S2/c1-5(7)10-6-2-3-11(8,9)4-6/h6H,2-4H2,1H3/t6-/m0/s1.
What are the key properties of S-[(3S)-1,1-dioxothiolan-3-yl] ethanethioate?
S-[(3S)-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-[(3S)-1,1-dioxothiolan-3-yl] ethanethioate is sourced from PubChem (CID 2317799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).