ethyl 5-acetylsulfanyl-3-hydroxythiophene-2-carboxylate

C9H10O4S2 — CID 54728389

IUPACethyl 5-acetylsulfanyl-3-hydroxythiophene-2-carboxylate
SMILESCCOC(=O)c1sc(SC(C)=O)cc1O
InChIInChI=1S/C9H10O4S2/c1-3-13-9(12)8-6(11)4-7(15-8)14-5(2)10/h4,11H,3H2,1-2H3
InChIKeyRJJJBZTUCSEENX-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.27
Rot. Bonds3

About ethyl 5-acetylsulfanyl-3-hydroxythiophene-2-carboxylate

ethyl 5-acetylsulfanyl-3-hydroxythiophene-2-carboxylate (PubChem CID 54728389) has the molecular formula C9H10O4S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 5-acetylsulfanyl-3-hydroxythiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetylsulfanyl-3-hydroxythiophene-2-carboxylate
PubChem CID54728389
Molecular FormulaC9H10O4S2
Molecular Weight246.31 g/mol
Exact Mass246.00
IUPAC Nameethyl 5-acetylsulfanyl-3-hydroxythiophene-2-carboxylate
SMILESCCOC(=O)c1sc(SC(C)=O)cc1O
InChIInChI=1S/C9H10O4S2/c1-3-13-9(12)8-6(11)4-7(15-8)14-5(2)10/h4,11H,3H2,1-2H3
InChIKeyRJJJBZTUCSEENX-UHFFFAOYSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetylsulfanyl-3-hydroxythiophene-2-carboxylate?
The IUPAC name of ethyl 5-acetylsulfanyl-3-hydroxythiophene-2-carboxylate (CID 54728389) is ethyl 5-acetylsulfanyl-3-hydroxythiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-acetylsulfanyl-3-hydroxythiophene-2-carboxylate?
The canonical SMILES for ethyl 5-acetylsulfanyl-3-hydroxythiophene-2-carboxylate is CCOC(=O)c1sc(SC(C)=O)cc1O.
What is the InChIKey of ethyl 5-acetylsulfanyl-3-hydroxythiophene-2-carboxylate?
The InChIKey is RJJJBZTUCSEENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S2/c1-3-13-9(12)8-6(11)4-7(15-8)14-5(2)10/h4,11H,3H2,1-2H3.
What are the key properties of ethyl 5-acetylsulfanyl-3-hydroxythiophene-2-carboxylate?
ethyl 5-acetylsulfanyl-3-hydroxythiophene-2-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetylsulfanyl-3-hydroxythiophene-2-carboxylate is sourced from PubChem (CID 54728389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).