1,3-oxathiolan-2-ylmethyl propanoate

C7H12O3S — CID 140984018

IUPAC1,3-oxathiolan-2-ylmethyl propanoate
SMILESCCC(=O)OCC1OCCS1
InChIInChI=1S/C7H12O3S/c1-2-6(8)10-5-7-9-3-4-11-7/h7H,2-5H2,1H3
InChIKeyDWMWKHNOTQANCD-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.03
Rot. Bonds3

About 1,3-oxathiolan-2-ylmethyl propanoate

1,3-oxathiolan-2-ylmethyl propanoate (PubChem CID 140984018) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 1,3-oxathiolan-2-ylmethyl propanoate.

Molecular Properties

Compound Name1,3-oxathiolan-2-ylmethyl propanoate
PubChem CID140984018
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name1,3-oxathiolan-2-ylmethyl propanoate
SMILESCCC(=O)OCC1OCCS1
InChIInChI=1S/C7H12O3S/c1-2-6(8)10-5-7-9-3-4-11-7/h7H,2-5H2,1H3
InChIKeyDWMWKHNOTQANCD-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-oxathiolan-2-ylmethyl propanoate?
The IUPAC name of 1,3-oxathiolan-2-ylmethyl propanoate (CID 140984018) is 1,3-oxathiolan-2-ylmethyl propanoate.
What is the SMILES notation for 1,3-oxathiolan-2-ylmethyl propanoate?
The canonical SMILES for 1,3-oxathiolan-2-ylmethyl propanoate is CCC(=O)OCC1OCCS1.
What is the InChIKey of 1,3-oxathiolan-2-ylmethyl propanoate?
The InChIKey is DWMWKHNOTQANCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-2-6(8)10-5-7-9-3-4-11-7/h7H,2-5H2,1H3.
What are the key properties of 1,3-oxathiolan-2-ylmethyl propanoate?
1,3-oxathiolan-2-ylmethyl propanoate has a molecular weight of 176.24 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxathiolan-2-ylmethyl propanoate is sourced from PubChem (CID 140984018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).