tert-butyl 5-methylthiophene-3-carboxylate

C10H14O2S — CID 101043264

IUPACtert-butyl 5-methylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OC(C)(C)C)cs1
InChIInChI=1S/C10H14O2S/c1-7-5-8(6-13-7)9(11)12-10(2,3)4/h5-6H,1-4H3
InChIKeyLDEAWYNWBPPJFZ-UHFFFAOYSA-N
MW198.29 g/mol
LogP3.01
Rot. Bonds1

About tert-butyl 5-methylthiophene-3-carboxylate

tert-butyl 5-methylthiophene-3-carboxylate (PubChem CID 101043264) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is tert-butyl 5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methylthiophene-3-carboxylate
PubChem CID101043264
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Nametert-butyl 5-methylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OC(C)(C)C)cs1
InChIInChI=1S/C10H14O2S/c1-7-5-8(6-13-7)9(11)12-10(2,3)4/h5-6H,1-4H3
InChIKeyLDEAWYNWBPPJFZ-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methylthiophene-3-carboxylate?
The IUPAC name of tert-butyl 5-methylthiophene-3-carboxylate (CID 101043264) is tert-butyl 5-methylthiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 5-methylthiophene-3-carboxylate?
The canonical SMILES for tert-butyl 5-methylthiophene-3-carboxylate is Cc1cc(C(=O)OC(C)(C)C)cs1.
What is the InChIKey of tert-butyl 5-methylthiophene-3-carboxylate?
The InChIKey is LDEAWYNWBPPJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-7-5-8(6-13-7)9(11)12-10(2,3)4/h5-6H,1-4H3.
What are the key properties of tert-butyl 5-methylthiophene-3-carboxylate?
tert-butyl 5-methylthiophene-3-carboxylate has a molecular weight of 198.29 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methylthiophene-3-carboxylate is sourced from PubChem (CID 101043264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).