dithiolan-4-yl acetate

C5H8O2S2 — CID 73346116

IUPACdithiolan-4-yl acetate
SMILESCC(=O)OC1CSSC1
InChIInChI=1S/C5H8O2S2/c1-4(6)7-5-2-8-9-3-5/h5H,2-3H2,1H3
InChIKeyVFYCJDQSRZHXLS-UHFFFAOYSA-N
MW164.25 g/mol
LogP1.31
Rot. Bonds1

About dithiolan-4-yl acetate

dithiolan-4-yl acetate (PubChem CID 73346116) has the molecular formula C5H8O2S2 and a molecular weight of 164.25 g/mol. Its IUPAC name is dithiolan-4-yl acetate.

Molecular Properties

Compound Namedithiolan-4-yl acetate
PubChem CID73346116
Molecular FormulaC5H8O2S2
Molecular Weight164.25 g/mol
Exact Mass164.00
IUPAC Namedithiolan-4-yl acetate
SMILESCC(=O)OC1CSSC1
InChIInChI=1S/C5H8O2S2/c1-4(6)7-5-2-8-9-3-5/h5H,2-3H2,1H3
InChIKeyVFYCJDQSRZHXLS-UHFFFAOYSA-N
XLogP1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dithiolan-4-yl acetate?
The IUPAC name of dithiolan-4-yl acetate (CID 73346116) is dithiolan-4-yl acetate.
What is the SMILES notation for dithiolan-4-yl acetate?
The canonical SMILES for dithiolan-4-yl acetate is CC(=O)OC1CSSC1.
What is the InChIKey of dithiolan-4-yl acetate?
The InChIKey is VFYCJDQSRZHXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S2/c1-4(6)7-5-2-8-9-3-5/h5H,2-3H2,1H3.
What are the key properties of dithiolan-4-yl acetate?
dithiolan-4-yl acetate has a molecular weight of 164.25 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dithiolan-4-yl acetate is sourced from PubChem (CID 73346116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).