(2-oxooxolan-3-yl) 3-acetylsulfanylpropanoate

C9H12O5S — CID 138519985

IUPAC(2-oxooxolan-3-yl) 3-acetylsulfanylpropanoate
SMILESCC(=O)SCCC(=O)OC1CCOC1=O
InChIInChI=1S/C9H12O5S/c1-6(10)15-5-3-8(11)14-7-2-4-13-9(7)12/h7H,2-5H2,1H3
InChIKeyWKXCTNSIBGTEKK-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.51
Rot. Bonds4

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

(2-oxooxolan-3-yl) 3-acetylsulfanylpropanoate (PubChem CID 138519985) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 3-acetylsulfanylpropanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 3-acetylsulfanylpropanoate
PubChem CID138519985
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Name(2-oxooxolan-3-yl) 3-acetylsulfanylpropanoate
SMILESCC(=O)SCCC(=O)OC1CCOC1=O
InChIInChI=1S/C9H12O5S/c1-6(10)15-5-3-8(11)14-7-2-4-13-9(7)12/h7H,2-5H2,1H3
InChIKeyWKXCTNSIBGTEKK-UHFFFAOYSA-N
XLogP0.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(R)-S-Ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate
CID 53627664
Dipropan-2-yl 2-oxo-1,3-oxathiolane-4,5-dicarboxylate
CID 134914996
Ethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate
CID 134936252
methyl (2R,5R)-2-methyl-1,3-oxathiolane-5-carboxylate
CID 5325390
methyl (2S,3R)-3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate
CID 11298656
Methyl 3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate
CID 21861011
(2-Oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate
CID 23597896
(4,4-Dimethyl-2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate
CID 23597898
2-Oxooxolan-3-yl 3-sulfanylpropanoate
CID 45091457
alpha(S)-Acetoxy-1,3-dithiolane-2-propanoic acid ethyl ester
CID 53664781
2-Acetoxy-4-(methylthio)butanoic acid, 2-propyl ester
CID 56630817
3-Methylsulfanylpropyl 2-acetyloxybutanoate
CID 57579325

Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 3-acetylsulfanylpropanoate?
The IUPAC name of (2-oxooxolan-3-yl) 3-acetylsulfanylpropanoate (CID 138519985) is (2-oxooxolan-3-yl) 3-acetylsulfanylpropanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 3-acetylsulfanylpropanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 3-acetylsulfanylpropanoate is CC(=O)SCCC(=O)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 3-acetylsulfanylpropanoate?
The InChIKey is WKXCTNSIBGTEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S/c1-6(10)15-5-3-8(11)14-7-2-4-13-9(7)12/h7H,2-5H2,1H3.
What are the key properties of (2-oxooxolan-3-yl) 3-acetylsulfanylpropanoate?
(2-oxooxolan-3-yl) 3-acetylsulfanylpropanoate has a molecular weight of 232.26 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 3-acetylsulfanylpropanoate is sourced from PubChem (CID 138519985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).