oxathiolan-4-yl butanoate

C7H12O3S — CID 139556489

IUPACoxathiolan-4-yl butanoate
SMILESCCCC(=O)OC1COSC1
InChIInChI=1S/C7H12O3S/c1-2-3-7(8)10-6-4-9-11-5-6/h6H,2-5H2,1H3
InChIKeyQKMCKIVHCCDOEO-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.38
Rot. Bonds3

About oxathiolan-4-yl butanoate

oxathiolan-4-yl butanoate (PubChem CID 139556489) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is oxathiolan-4-yl butanoate.

Molecular Properties

Compound Nameoxathiolan-4-yl butanoate
PubChem CID139556489
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Nameoxathiolan-4-yl butanoate
SMILESCCCC(=O)OC1COSC1
InChIInChI=1S/C7H12O3S/c1-2-3-7(8)10-6-4-9-11-5-6/h6H,2-5H2,1H3
InChIKeyQKMCKIVHCCDOEO-UHFFFAOYSA-N
XLogP1.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxathiolan-4-yl butanoate?
The IUPAC name of oxathiolan-4-yl butanoate (CID 139556489) is oxathiolan-4-yl butanoate.
What is the SMILES notation for oxathiolan-4-yl butanoate?
The canonical SMILES for oxathiolan-4-yl butanoate is CCCC(=O)OC1COSC1.
What is the InChIKey of oxathiolan-4-yl butanoate?
The InChIKey is QKMCKIVHCCDOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-2-3-7(8)10-6-4-9-11-5-6/h6H,2-5H2,1H3.
What are the key properties of oxathiolan-4-yl butanoate?
oxathiolan-4-yl butanoate has a molecular weight of 176.24 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxathiolan-4-yl butanoate is sourced from PubChem (CID 139556489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).