methyl 3-(5-acetyloxy-1,3-oxathiolan-2-yl)butanoate

C10H16O5S — CID 67183152

IUPACmethyl 3-(5-acetyloxy-1,3-oxathiolan-2-yl)butanoate
SMILESCOC(=O)CC(C)C1OC(OC(C)=O)CS1
InChIInChI=1S/C10H16O5S/c1-6(4-8(12)13-3)10-15-9(5-16-10)14-7(2)11/h6,9-10H,4-5H2,1-3H3
InChIKeyYWANIRAJEMJZFU-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.16
Rot. Bonds4

About methyl 3-(5-acetyloxy-1,3-oxathiolan-2-yl)butanoate

methyl 3-(5-acetyloxy-1,3-oxathiolan-2-yl)butanoate (PubChem CID 67183152) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is methyl 3-(5-acetyloxy-1,3-oxathiolan-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(5-acetyloxy-1,3-oxathiolan-2-yl)butanoate
PubChem CID67183152
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Namemethyl 3-(5-acetyloxy-1,3-oxathiolan-2-yl)butanoate
SMILESCOC(=O)CC(C)C1OC(OC(C)=O)CS1
InChIInChI=1S/C10H16O5S/c1-6(4-8(12)13-3)10-15-9(5-16-10)14-7(2)11/h6,9-10H,4-5H2,1-3H3
InChIKeyYWANIRAJEMJZFU-UHFFFAOYSA-N
XLogP1.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-acetyloxy-1,3-oxathiolan-2-yl)butanoate?
The IUPAC name of methyl 3-(5-acetyloxy-1,3-oxathiolan-2-yl)butanoate (CID 67183152) is methyl 3-(5-acetyloxy-1,3-oxathiolan-2-yl)butanoate.
What is the SMILES notation for methyl 3-(5-acetyloxy-1,3-oxathiolan-2-yl)butanoate?
The canonical SMILES for methyl 3-(5-acetyloxy-1,3-oxathiolan-2-yl)butanoate is COC(=O)CC(C)C1OC(OC(C)=O)CS1.
What is the InChIKey of methyl 3-(5-acetyloxy-1,3-oxathiolan-2-yl)butanoate?
The InChIKey is YWANIRAJEMJZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-6(4-8(12)13-3)10-15-9(5-16-10)14-7(2)11/h6,9-10H,4-5H2,1-3H3.
What are the key properties of methyl 3-(5-acetyloxy-1,3-oxathiolan-2-yl)butanoate?
methyl 3-(5-acetyloxy-1,3-oxathiolan-2-yl)butanoate has a molecular weight of 248.30 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-acetyloxy-1,3-oxathiolan-2-yl)butanoate is sourced from PubChem (CID 67183152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).