ethyl 2-[2,3-bis(acetylsulfanyl)propoxy]acetate

C11H18O5S2 — CID 3026239

IUPACethyl 2-[2,3-bis(acetylsulfanyl)propoxy]acetate
SMILESCCOC(=O)COCC(CSC(C)=O)SC(C)=O
InChIInChI=1S/C11H18O5S2/c1-4-16-11(14)6-15-5-10(18-9(3)13)7-17-8(2)12/h10H,4-7H2,1-3H3
InChIKeyRJYJKJWVGOONBK-UHFFFAOYSA-N
MW294.39 g/mol
LogP1.49
Rot. Bonds8

About ethyl 2-[2,3-bis(acetylsulfanyl)propoxy]acetate

ethyl 2-[2,3-bis(acetylsulfanyl)propoxy]acetate (PubChem CID 3026239) has the molecular formula C11H18O5S2 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethyl 2-[2,3-bis(acetylsulfanyl)propoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,3-bis(acetylsulfanyl)propoxy]acetate
PubChem CID3026239
Molecular FormulaC11H18O5S2
Molecular Weight294.39 g/mol
Exact Mass294.06
IUPAC Nameethyl 2-[2,3-bis(acetylsulfanyl)propoxy]acetate
SMILESCCOC(=O)COCC(CSC(C)=O)SC(C)=O
InChIInChI=1S/C11H18O5S2/c1-4-16-11(14)6-15-5-10(18-9(3)13)7-17-8(2)12/h10H,4-7H2,1-3H3
InChIKeyRJYJKJWVGOONBK-UHFFFAOYSA-N
XLogP1.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[2,3-bis(acetylsulfanyl)propoxy]acetate?
The IUPAC name of ethyl 2-[2,3-bis(acetylsulfanyl)propoxy]acetate (CID 3026239) is ethyl 2-[2,3-bis(acetylsulfanyl)propoxy]acetate.
What is the SMILES notation for ethyl 2-[2,3-bis(acetylsulfanyl)propoxy]acetate?
The canonical SMILES for ethyl 2-[2,3-bis(acetylsulfanyl)propoxy]acetate is CCOC(=O)COCC(CSC(C)=O)SC(C)=O.
What is the InChIKey of ethyl 2-[2,3-bis(acetylsulfanyl)propoxy]acetate?
The InChIKey is RJYJKJWVGOONBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5S2/c1-4-16-11(14)6-15-5-10(18-9(3)13)7-17-8(2)12/h10H,4-7H2,1-3H3.
What are the key properties of ethyl 2-[2,3-bis(acetylsulfanyl)propoxy]acetate?
ethyl 2-[2,3-bis(acetylsulfanyl)propoxy]acetate has a molecular weight of 294.39 g/mol, XLogP of 1.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,3-bis(acetylsulfanyl)propoxy]acetate is sourced from PubChem (CID 3026239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).