tert-butyl thiophene-2-carboxylate

C9H12O2S — CID 13495746

IUPACtert-butyl thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cccs1
InChIInChI=1S/C9H12O2S/c1-9(2,3)11-8(10)7-5-4-6-12-7/h4-6H,1-3H3
InChIKeyKJHXSOOIOVLNPZ-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.70
Rot. Bonds1

About tert-butyl thiophene-2-carboxylate

tert-butyl thiophene-2-carboxylate (PubChem CID 13495746) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is tert-butyl thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl thiophene-2-carboxylate
PubChem CID13495746
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Nametert-butyl thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cccs1
InChIInChI=1S/C9H12O2S/c1-9(2,3)11-8(10)7-5-4-6-12-7/h4-6H,1-3H3
InChIKeyKJHXSOOIOVLNPZ-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl thiophene-2-carboxylate?
The IUPAC name of tert-butyl thiophene-2-carboxylate (CID 13495746) is tert-butyl thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl thiophene-2-carboxylate?
The canonical SMILES for tert-butyl thiophene-2-carboxylate is CC(C)(C)OC(=O)c1cccs1.
What is the InChIKey of tert-butyl thiophene-2-carboxylate?
The InChIKey is KJHXSOOIOVLNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-9(2,3)11-8(10)7-5-4-6-12-7/h4-6H,1-3H3.
What are the key properties of tert-butyl thiophene-2-carboxylate?
tert-butyl thiophene-2-carboxylate has a molecular weight of 184.26 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl thiophene-2-carboxylate is sourced from PubChem (CID 13495746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).