dimethyl 5-sulfanylthiophene-2,3-dicarboxylate

C8H8O4S2 — CID 56630708

IUPACdimethyl 5-sulfanylthiophene-2,3-dicarboxylate
SMILESCOC(=O)c1cc(S)sc1C(=O)OC
InChIInChI=1S/C8H8O4S2/c1-11-7(9)4-3-5(13)14-6(4)8(10)12-2/h3,13H,1-2H3
InChIKeyDTBAPEJDYGQALC-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.61
Rot. Bonds2

About dimethyl 5-sulfanylthiophene-2,3-dicarboxylate

dimethyl 5-sulfanylthiophene-2,3-dicarboxylate (PubChem CID 56630708) has the molecular formula C8H8O4S2 and a molecular weight of 232.28 g/mol. Its IUPAC name is dimethyl 5-sulfanylthiophene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-sulfanylthiophene-2,3-dicarboxylate
PubChem CID56630708
Molecular FormulaC8H8O4S2
Molecular Weight232.28 g/mol
Exact Mass231.99
IUPAC Namedimethyl 5-sulfanylthiophene-2,3-dicarboxylate
SMILESCOC(=O)c1cc(S)sc1C(=O)OC
InChIInChI=1S/C8H8O4S2/c1-11-7(9)4-3-5(13)14-6(4)8(10)12-2/h3,13H,1-2H3
InChIKeyDTBAPEJDYGQALC-UHFFFAOYSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-nitrothiophene-2,3-dicarboxylate
CID 154194749
ethane;methyl 2,5-dimethylthiophene-3-carboxylate
CID 143851717
dimethyl thiophene-3,4-dicarboxylate
CID 58401193
dimethyl 3-methylthiophene-2,4-dicarboxylate
CID 673684
methyl 5-iodo-2-methoxythiophene-3-carboxylate
CID 166155456
dimethyl 5-aminothiophene-2,4-dicarboxylate
CID 19982419
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
dimethyl 2-benzothiophene-1,3-dicarboxylate
CID 24977408
methyl 4-amino-2-sulfanylbenzoate
CID 91874278
methyl 2-amino-5-methoxybenzoate
CID 13052275
methyl 5-chloro-3-fluorothiophene-2-carboxylate
CID 71425499
ethane;methyl 5-methyl-2-sulfanylbenzoate
CID 142542587

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-sulfanylthiophene-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-sulfanylthiophene-2,3-dicarboxylate (CID 56630708) is dimethyl 5-sulfanylthiophene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-sulfanylthiophene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-sulfanylthiophene-2,3-dicarboxylate is COC(=O)c1cc(S)sc1C(=O)OC.
What is the InChIKey of dimethyl 5-sulfanylthiophene-2,3-dicarboxylate?
The InChIKey is DTBAPEJDYGQALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S2/c1-11-7(9)4-3-5(13)14-6(4)8(10)12-2/h3,13H,1-2H3.
What are the key properties of dimethyl 5-sulfanylthiophene-2,3-dicarboxylate?
dimethyl 5-sulfanylthiophene-2,3-dicarboxylate has a molecular weight of 232.28 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-sulfanylthiophene-2,3-dicarboxylate is sourced from PubChem (CID 56630708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).