diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate

C12H16O4S3 — CID 101083884

IUPACdiethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(SC)sc(SC)c1C(=O)OCC
InChIInChI=1S/C12H16O4S3/c1-5-15-9(13)7-8(10(14)16-6-2)12(18-4)19-11(7)17-3/h5-6H2,1-4H3
InChIKeyQLTQWMHTVMLENG-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.55
Rot. Bonds6

About diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate

diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate (PubChem CID 101083884) has the molecular formula C12H16O4S3 and a molecular weight of 320.46 g/mol. Its IUPAC name is diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate
PubChem CID101083884
Molecular FormulaC12H16O4S3
Molecular Weight320.46 g/mol
Exact Mass320.02
IUPAC Namediethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(SC)sc(SC)c1C(=O)OCC
InChIInChI=1S/C12H16O4S3/c1-5-15-9(13)7-8(10(14)16-6-2)12(18-4)19-11(7)17-3/h5-6H2,1-4H3
InChIKeyQLTQWMHTVMLENG-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-hydroxy-5-methylsulfanylthieno[3,2-b]furan-6-carboxylate
CID 134836872
ethyl 3-hydroxy-5-methylsulfanyl-2H-thieno[3,2-b]furan-2-ide-6-carboxylate;yttrium
CID 134836871
diethyl 2,5-dichlorothiophene-3,4-dicarboxylate
CID 102280314
ethyl 4-methyl-3-methylsulfanyl-5-sulfanylidenedithiolo[4,3-b]pyrrole-6-carboxylate
CID 10590722
ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate
CID 143914737
ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
CID 2778758
ethyl 2-methyl-6-methylsulfanylbenzoate
CID 91880992
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
ethyl 3-(5-cyano-4-methyl-2-methylsulfanylthiophen-3-yl)-3-oxopropanoate
CID 139887537
diethyl 5-chloro-3-methylthiophene-2,4-dicarboxylate
CID 155671928
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460
ethyl 3-hydroxy-4-methylsulfanyl-2H-thieno[3,4-b]furan-2-ide-6-carboxylate;yttrium
CID 134859006

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate (CID 101083884) is diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate is CCOC(=O)c1c(SC)sc(SC)c1C(=O)OCC.
What is the InChIKey of diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate?
The InChIKey is QLTQWMHTVMLENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S3/c1-5-15-9(13)7-8(10(14)16-6-2)12(18-4)19-11(7)17-3/h5-6H2,1-4H3.
What are the key properties of diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate?
diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate has a molecular weight of 320.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate is sourced from PubChem (CID 101083884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).