S-(3,3-dideuteriocyclobutyl) ethanethioate

C6H10OS — CID 168956723

IUPACS-(3,3-dideuteriocyclobutyl) ethanethioate
SMILES[2H]C1([2H])CC(SC(C)=O)C1
InChIInChI=1S/C6H10OS/c1-5(7)8-6-3-2-4-6/h6H,2-4H2,1H3/i2D2
InChIKeyUHDMOVJOCCJDLD-CBTSVUPCSA-N
MW132.22 g/mol
LogP1.82
Rot. Bonds1

About S-(3,3-dideuteriocyclobutyl) ethanethioate

S-(3,3-dideuteriocyclobutyl) ethanethioate (PubChem CID 168956723) has the molecular formula C6H10OS and a molecular weight of 132.22 g/mol. Its IUPAC name is S-(3,3-dideuteriocyclobutyl) ethanethioate.

Molecular Properties

Compound NameS-(3,3-dideuteriocyclobutyl) ethanethioate
PubChem CID168956723
Molecular FormulaC6H10OS
Molecular Weight132.22 g/mol
Exact Mass132.06
IUPAC NameS-(3,3-dideuteriocyclobutyl) ethanethioate
SMILES[2H]C1([2H])CC(SC(C)=O)C1
InChIInChI=1S/C6H10OS/c1-5(7)8-6-3-2-4-6/h6H,2-4H2,1H3/i2D2
InChIKeyUHDMOVJOCCJDLD-CBTSVUPCSA-N
XLogP1.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.22
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3,3-dideuteriocyclobutyl) ethanethioate?
The IUPAC name of S-(3,3-dideuteriocyclobutyl) ethanethioate (CID 168956723) is S-(3,3-dideuteriocyclobutyl) ethanethioate.
What is the SMILES notation for S-(3,3-dideuteriocyclobutyl) ethanethioate?
The canonical SMILES for S-(3,3-dideuteriocyclobutyl) ethanethioate is [2H]C1([2H])CC(SC(C)=O)C1.
What is the InChIKey of S-(3,3-dideuteriocyclobutyl) ethanethioate?
The InChIKey is UHDMOVJOCCJDLD-CBTSVUPCSA-N. The full InChI is InChI=1S/C6H10OS/c1-5(7)8-6-3-2-4-6/h6H,2-4H2,1H3/i2D2.
What are the key properties of S-(3,3-dideuteriocyclobutyl) ethanethioate?
S-(3,3-dideuteriocyclobutyl) ethanethioate has a molecular weight of 132.22 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,3-dideuteriocyclobutyl) ethanethioate is sourced from PubChem (CID 168956723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).