tert-butyl 5-chlorothiophene-2-carboxylate

C9H11ClO2S — CID 63896634

IUPACtert-butyl 5-chlorothiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H11ClO2S/c1-9(2,3)12-8(11)6-4-5-7(10)13-6/h4-5H,1-3H3
InChIKeyHZJZSNMVKHBRTE-UHFFFAOYSA-N
MW218.70 g/mol
LogP3.36
Rot. Bonds1

About tert-butyl 5-chlorothiophene-2-carboxylate

tert-butyl 5-chlorothiophene-2-carboxylate (PubChem CID 63896634) has the molecular formula C9H11ClO2S and a molecular weight of 218.70 g/mol. Its IUPAC name is tert-butyl 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chlorothiophene-2-carboxylate
PubChem CID63896634
Molecular FormulaC9H11ClO2S
Molecular Weight218.70 g/mol
Exact Mass218.02
IUPAC Nametert-butyl 5-chlorothiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H11ClO2S/c1-9(2,3)12-8(11)6-4-5-7(10)13-6/h4-5H,1-3H3
InChIKeyHZJZSNMVKHBRTE-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.70
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chlorothiophene-2-carboxylate?
The IUPAC name of tert-butyl 5-chlorothiophene-2-carboxylate (CID 63896634) is tert-butyl 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-chlorothiophene-2-carboxylate?
The canonical SMILES for tert-butyl 5-chlorothiophene-2-carboxylate is CC(C)(C)OC(=O)c1ccc(Cl)s1.
What is the InChIKey of tert-butyl 5-chlorothiophene-2-carboxylate?
The InChIKey is HZJZSNMVKHBRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2S/c1-9(2,3)12-8(11)6-4-5-7(10)13-6/h4-5H,1-3H3.
What are the key properties of tert-butyl 5-chlorothiophene-2-carboxylate?
tert-butyl 5-chlorothiophene-2-carboxylate has a molecular weight of 218.70 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 63896634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).