1,3-benzodioxol-5-yl thiophene-2-carboxylate

C12H8O4S — CID 2999186

IUPAC1,3-benzodioxol-5-yl thiophene-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C12H8O4S/c13-12(11-2-1-5-17-11)16-8-3-4-9-10(6-8)15-7-14-9/h1-6H,7H2
InChIKeyKDYKGPCSYWBBHP-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.70
Rot. Bonds2

About 1,3-benzodioxol-5-yl thiophene-2-carboxylate

1,3-benzodioxol-5-yl thiophene-2-carboxylate (PubChem CID 2999186) has the molecular formula C12H8O4S and a molecular weight of 248.26 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl thiophene-2-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl thiophene-2-carboxylate
PubChem CID2999186
Molecular FormulaC12H8O4S
Molecular Weight248.26 g/mol
Exact Mass248.01
IUPAC Name1,3-benzodioxol-5-yl thiophene-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C12H8O4S/c13-12(11-2-1-5-17-11)16-8-3-4-9-10(6-8)15-7-14-9/h1-6H,7H2
InChIKeyKDYKGPCSYWBBHP-UHFFFAOYSA-N
XLogP2.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl thiophene-2-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl thiophene-2-carboxylate (CID 2999186) is 1,3-benzodioxol-5-yl thiophene-2-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl thiophene-2-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl thiophene-2-carboxylate is O=C(Oc1ccc2c(c1)OCO2)c1cccs1.
What is the InChIKey of 1,3-benzodioxol-5-yl thiophene-2-carboxylate?
The InChIKey is KDYKGPCSYWBBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4S/c13-12(11-2-1-5-17-11)16-8-3-4-9-10(6-8)15-7-14-9/h1-6H,7H2.
What are the key properties of 1,3-benzodioxol-5-yl thiophene-2-carboxylate?
1,3-benzodioxol-5-yl thiophene-2-carboxylate has a molecular weight of 248.26 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl thiophene-2-carboxylate is sourced from PubChem (CID 2999186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).