Chemical Properties of 5-(3,4-Diacetoxy-1-butenynyl)-2,2'-bithienyl (CAS 1233-95-0)

InChI

InChI=1S/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3

InChI Key

RGIIXLVKXLFDLP-UHFFFAOYSA-N

Formula

C16H14O4S2

SMILES

CC(=O)OCC(C#Cc1ccc(-c2cccs2)s1)OC(C)=O

Molecular Weight¹

334.41

CAS

1233-95-0

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-4.64		Crippen Calculated Property
logPoct/wat	3.323		Crippen Calculated Property
McVol	236.360	ml/mol	McGowan Calculated Property
Inp	[2591.00; 2598.20]
Inp	2598.20		NIST
Inp	2591.00		NIST
Inp	2591.00		NIST
Inp	2598.20		NIST

Similar Compounds

Find more compounds similar to 5-(3,4-Diacetoxy-1-butenynyl)-2,2'-bithienyl.

Sources

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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