propan-2-yl 5-chlorothiophene-2-carboxylate

C8H9ClO2S — CID 60644560

IUPACpropan-2-yl 5-chlorothiophene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(Cl)s1
InChIInChI=1S/C8H9ClO2S/c1-5(2)11-8(10)6-3-4-7(9)12-6/h3-5H,1-2H3
InChIKeyKAFQBPDDMBYQEE-UHFFFAOYSA-N
MW204.68 g/mol
LogP2.97
Rot. Bonds2

About propan-2-yl 5-chlorothiophene-2-carboxylate

propan-2-yl 5-chlorothiophene-2-carboxylate (PubChem CID 60644560) has the molecular formula C8H9ClO2S and a molecular weight of 204.68 g/mol. Its IUPAC name is propan-2-yl 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-chlorothiophene-2-carboxylate
PubChem CID60644560
Molecular FormulaC8H9ClO2S
Molecular Weight204.68 g/mol
Exact Mass204.00
IUPAC Namepropan-2-yl 5-chlorothiophene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(Cl)s1
InChIInChI=1S/C8H9ClO2S/c1-5(2)11-8(10)6-3-4-7(9)12-6/h3-5H,1-2H3
InChIKeyKAFQBPDDMBYQEE-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-chlorothiophene-2-carboxylate?
The IUPAC name of propan-2-yl 5-chlorothiophene-2-carboxylate (CID 60644560) is propan-2-yl 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-chlorothiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 5-chlorothiophene-2-carboxylate is CC(C)OC(=O)c1ccc(Cl)s1.
What is the InChIKey of propan-2-yl 5-chlorothiophene-2-carboxylate?
The InChIKey is KAFQBPDDMBYQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2S/c1-5(2)11-8(10)6-3-4-7(9)12-6/h3-5H,1-2H3.
What are the key properties of propan-2-yl 5-chlorothiophene-2-carboxylate?
propan-2-yl 5-chlorothiophene-2-carboxylate has a molecular weight of 204.68 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 60644560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).