oxolan-3-yl 3-sulfanylpropanoate

C7H12O3S — CID 107018813

IUPACoxolan-3-yl 3-sulfanylpropanoate
SMILESO=C(CCS)OC1CCOC1
InChIInChI=1S/C7H12O3S/c8-7(2-4-11)10-6-1-3-9-5-6/h6,11H,1-5H2
InChIKeyOBPGMQOHQQILHY-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.64
Rot. Bonds3

About oxolan-3-yl 3-sulfanylpropanoate

oxolan-3-yl 3-sulfanylpropanoate (PubChem CID 107018813) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is oxolan-3-yl 3-sulfanylpropanoate.

Molecular Properties

Compound Nameoxolan-3-yl 3-sulfanylpropanoate
PubChem CID107018813
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Nameoxolan-3-yl 3-sulfanylpropanoate
SMILESO=C(CCS)OC1CCOC1
InChIInChI=1S/C7H12O3S/c8-7(2-4-11)10-6-1-3-9-5-6/h6,11H,1-5H2
InChIKeyOBPGMQOHQQILHY-UHFFFAOYSA-N
XLogP0.64
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 oxolan-3-yl 3-sulfanylpropanoate?
The IUPAC name of oxolan-3-yl 3-sulfanylpropanoate (CID 107018813) is oxolan-3-yl 3-sulfanylpropanoate.
What is the SMILES notation for oxolan-3-yl 3-sulfanylpropanoate?
The canonical SMILES for oxolan-3-yl 3-sulfanylpropanoate is O=C(CCS)OC1CCOC1.
What is the InChIKey of oxolan-3-yl 3-sulfanylpropanoate?
The InChIKey is OBPGMQOHQQILHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c8-7(2-4-11)10-6-1-3-9-5-6/h6,11H,1-5H2.
What are the key properties of oxolan-3-yl 3-sulfanylpropanoate?
oxolan-3-yl 3-sulfanylpropanoate has a molecular weight of 176.24 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 3-sulfanylpropanoate is sourced from PubChem (CID 107018813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).