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

C7H10O4S — CID 163471732

IUPAC(2-oxooxolan-3-yl) 2-sulfanylpropanoate
SMILESCC(S)C(=O)OC1CCOC1=O
InChIInChI=1S/C7H10O4S/c1-4(12)6(8)11-5-2-3-10-7(5)9/h4-5,12H,2-3H2,1H3
InChIKeyBXBODISHIZMMPB-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.16
Rot. Bonds2

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

(2-oxooxolan-3-yl) 2-sulfanylpropanoate (PubChem CID 163471732) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 2-sulfanylpropanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 2-sulfanylpropanoate
PubChem CID163471732
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name(2-oxooxolan-3-yl) 2-sulfanylpropanoate
SMILESCC(S)C(=O)OC1CCOC1=O
InChIInChI=1S/C7H10O4S/c1-4(12)6(8)11-5-2-3-10-7(5)9/h4-5,12H,2-3H2,1H3
InChIKeyBXBODISHIZMMPB-UHFFFAOYSA-N
XLogP0.16
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.16
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-sulfanylpropanoate?
The IUPAC name of (2-oxooxolan-3-yl) 2-sulfanylpropanoate (CID 163471732) is (2-oxooxolan-3-yl) 2-sulfanylpropanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 2-sulfanylpropanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 2-sulfanylpropanoate is CC(S)C(=O)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 2-sulfanylpropanoate?
The InChIKey is BXBODISHIZMMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c1-4(12)6(8)11-5-2-3-10-7(5)9/h4-5,12H,2-3H2,1H3.
What are the key properties of (2-oxooxolan-3-yl) 2-sulfanylpropanoate?
(2-oxooxolan-3-yl) 2-sulfanylpropanoate has a molecular weight of 190.22 g/mol, XLogP of 0.16, 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-sulfanylpropanoate is sourced from PubChem (CID 163471732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).