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

C7H10O4S — CID 45091457

IUPAC(2-oxooxolan-3-yl) 3-sulfanylpropanoate
SMILESO=C(CCS)OC1CCOC1=O
InChIInChI=1S/C7H10O4S/c8-6(2-4-12)11-5-1-3-10-7(5)9/h5,12H,1-4H2
InChIKeyGJUBFJCZMFTICE-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.17
Rot. Bonds3

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

(2-oxooxolan-3-yl) 3-sulfanylpropanoate (PubChem CID 45091457) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 3-sulfanylpropanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 3-sulfanylpropanoate
PubChem CID45091457
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name(2-oxooxolan-3-yl) 3-sulfanylpropanoate
SMILESO=C(CCS)OC1CCOC1=O
InChIInChI=1S/C7H10O4S/c8-6(2-4-12)11-5-1-3-10-7(5)9/h5,12H,1-4H2
InChIKeyGJUBFJCZMFTICE-UHFFFAOYSA-N
XLogP0.17
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-[(3S)-2-oxooxolan-3-yl] methanethioate
CID 91592474
(2-Oxooxolan-3-yl) 3-[[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]disulfanyl]propanoate
CID 138519908
(2-Oxooxolan-3-yl) 3-acetylsulfanylpropanoate
CID 138519985
2-(5-Oxooxolan-3-yl)oxyethyl 2-sulfanylacetate
CID 138601173
3-Oxo-3-(2-oxooxolan-3-yl)oxypropane-1-sulfonate
CID 140645541
2-Oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate
CID 140645608
(5-Oxooxolan-3-yl) 3-sulfanylpropanoate
CID 156145583
(2-Oxooxolan-3-yl) 2-sulfanylpropanoate
CID 163471732
(2-Oxooxolan-3-yl) 2-methyl-2-sulfanylpropanoate
CID 166763563
Acetyl 2-methoxy-3-sulfanylbutanoate
CID 175547401
Oxolan-3-yl 3-sulfanylpropanoate
CID 107018813

Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 3-sulfanylpropanoate?
The IUPAC name of (2-oxooxolan-3-yl) 3-sulfanylpropanoate (CID 45091457) is (2-oxooxolan-3-yl) 3-sulfanylpropanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 3-sulfanylpropanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 3-sulfanylpropanoate is O=C(CCS)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 3-sulfanylpropanoate?
The InChIKey is GJUBFJCZMFTICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c8-6(2-4-12)11-5-1-3-10-7(5)9/h5,12H,1-4H2.
What are the key properties of (2-oxooxolan-3-yl) 3-sulfanylpropanoate?
(2-oxooxolan-3-yl) 3-sulfanylpropanoate has a molecular weight of 190.22 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 3-sulfanylpropanoate is sourced from PubChem (CID 45091457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).