ethyl 3-[5-(acetylsulfanylmethyl)-2-(3-ethoxy-3-oxopropyl)-1,3-oxathiolan-2-yl]propanoate

C16H26O6S2 — CID 14405954

IUPACethyl 3-[5-(acetylsulfanylmethyl)-2-(3-ethoxy-3-oxopropyl)-1,3-oxathiolan-2-yl]propanoate
SMILESCCOC(=O)CCC1(CCC(=O)OCC)OC(CSC(C)=O)CS1
InChIInChI=1S/C16H26O6S2/c1-4-20-14(18)6-8-16(9-7-15(19)21-5-2)22-13(11-24-16)10-23-12(3)17/h13H,4-11H2,1-3H3
InChIKeyOYPOJVUTHVWLEZ-UHFFFAOYSA-N
MW378.51 g/mol
LogP2.78
Rot. Bonds10

About ethyl 3-[5-(acetylsulfanylmethyl)-2-(3-ethoxy-3-oxopropyl)-1,3-oxathiolan-2-yl]propanoate

ethyl 3-[5-(acetylsulfanylmethyl)-2-(3-ethoxy-3-oxopropyl)-1,3-oxathiolan-2-yl]propanoate (PubChem CID 14405954) has the molecular formula C16H26O6S2 and a molecular weight of 378.51 g/mol. Its IUPAC name is ethyl 3-[5-(acetylsulfanylmethyl)-2-(3-ethoxy-3-oxopropyl)-1,3-oxathiolan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(acetylsulfanylmethyl)-2-(3-ethoxy-3-oxopropyl)-1,3-oxathiolan-2-yl]propanoate
PubChem CID14405954
Molecular FormulaC16H26O6S2
Molecular Weight378.51 g/mol
Exact Mass378.12
IUPAC Nameethyl 3-[5-(acetylsulfanylmethyl)-2-(3-ethoxy-3-oxopropyl)-1,3-oxathiolan-2-yl]propanoate
SMILESCCOC(=O)CCC1(CCC(=O)OCC)OC(CSC(C)=O)CS1
InChIInChI=1S/C16H26O6S2/c1-4-20-14(18)6-8-16(9-7-15(19)21-5-2)22-13(11-24-16)10-23-12(3)17/h13H,4-11H2,1-3H3
InChIKeyOYPOJVUTHVWLEZ-UHFFFAOYSA-N
XLogP2.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(acetylsulfanylmethyl)-2-(3-ethoxy-3-oxopropyl)-1,3-oxathiolan-2-yl]propanoate?
The IUPAC name of ethyl 3-[5-(acetylsulfanylmethyl)-2-(3-ethoxy-3-oxopropyl)-1,3-oxathiolan-2-yl]propanoate (CID 14405954) is ethyl 3-[5-(acetylsulfanylmethyl)-2-(3-ethoxy-3-oxopropyl)-1,3-oxathiolan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(acetylsulfanylmethyl)-2-(3-ethoxy-3-oxopropyl)-1,3-oxathiolan-2-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(acetylsulfanylmethyl)-2-(3-ethoxy-3-oxopropyl)-1,3-oxathiolan-2-yl]propanoate is CCOC(=O)CCC1(CCC(=O)OCC)OC(CSC(C)=O)CS1.
What is the InChIKey of ethyl 3-[5-(acetylsulfanylmethyl)-2-(3-ethoxy-3-oxopropyl)-1,3-oxathiolan-2-yl]propanoate?
The InChIKey is OYPOJVUTHVWLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6S2/c1-4-20-14(18)6-8-16(9-7-15(19)21-5-2)22-13(11-24-16)10-23-12(3)17/h13H,4-11H2,1-3H3.
What are the key properties of ethyl 3-[5-(acetylsulfanylmethyl)-2-(3-ethoxy-3-oxopropyl)-1,3-oxathiolan-2-yl]propanoate?
ethyl 3-[5-(acetylsulfanylmethyl)-2-(3-ethoxy-3-oxopropyl)-1,3-oxathiolan-2-yl]propanoate has a molecular weight of 378.51 g/mol, XLogP of 2.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(acetylsulfanylmethyl)-2-(3-ethoxy-3-oxopropyl)-1,3-oxathiolan-2-yl]propanoate is sourced from PubChem (CID 14405954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).