(2-oxooxolan-3-yl) 2-methyl-2-sulfanylpropanoate

C8H12O4S — CID 166763563

IUPAC(2-oxooxolan-3-yl) 2-methyl-2-sulfanylpropanoate
SMILESCC(C)(S)C(=O)OC1CCOC1=O
InChIInChI=1S/C8H12O4S/c1-8(2,13)7(10)12-5-3-4-11-6(5)9/h5,13H,3-4H2,1-2H3
InChIKeyVOSHHDXZIUDDGO-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.55
Rot. Bonds2

About (2-oxooxolan-3-yl) 2-methyl-2-sulfanylpropanoate

(2-oxooxolan-3-yl) 2-methyl-2-sulfanylpropanoate (PubChem CID 166763563) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 2-methyl-2-sulfanylpropanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 2-methyl-2-sulfanylpropanoate
PubChem CID166763563
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name(2-oxooxolan-3-yl) 2-methyl-2-sulfanylpropanoate
SMILESCC(C)(S)C(=O)OC1CCOC1=O
InChIInChI=1S/C8H12O4S/c1-8(2,13)7(10)12-5-3-4-11-6(5)9/h5,13H,3-4H2,1-2H3
InChIKeyVOSHHDXZIUDDGO-UHFFFAOYSA-N
XLogP0.55
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 2-methyl-2-sulfanylpropanoate?
The IUPAC name of (2-oxooxolan-3-yl) 2-methyl-2-sulfanylpropanoate (CID 166763563) is (2-oxooxolan-3-yl) 2-methyl-2-sulfanylpropanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 2-methyl-2-sulfanylpropanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 2-methyl-2-sulfanylpropanoate is CC(C)(S)C(=O)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 2-methyl-2-sulfanylpropanoate?
The InChIKey is VOSHHDXZIUDDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-8(2,13)7(10)12-5-3-4-11-6(5)9/h5,13H,3-4H2,1-2H3.
What are the key properties of (2-oxooxolan-3-yl) 2-methyl-2-sulfanylpropanoate?
(2-oxooxolan-3-yl) 2-methyl-2-sulfanylpropanoate has a molecular weight of 204.25 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 2-methyl-2-sulfanylpropanoate is sourced from PubChem (CID 166763563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).