(3-bromo-5-chlorothiophen-2-yl) propanoate

C7H6BrClO2S — CID 70258492

IUPAC(3-bromo-5-chlorothiophen-2-yl) propanoate
SMILESCCC(=O)Oc1sc(Cl)cc1Br
InChIInChI=1S/C7H6BrClO2S/c1-2-6(10)11-7-4(8)3-5(9)12-7/h3H,2H2,1H3
InChIKeyPRXZQHHGXNOECJ-UHFFFAOYSA-N
MW269.55 g/mol
LogP3.48
Rot. Bonds2

About (3-bromo-5-chlorothiophen-2-yl) propanoate

(3-bromo-5-chlorothiophen-2-yl) propanoate (PubChem CID 70258492) has the molecular formula C7H6BrClO2S and a molecular weight of 269.55 g/mol. Its IUPAC name is (3-bromo-5-chlorothiophen-2-yl) propanoate.

Molecular Properties

Compound Name(3-bromo-5-chlorothiophen-2-yl) propanoate
PubChem CID70258492
Molecular FormulaC7H6BrClO2S
Molecular Weight269.55 g/mol
Exact Mass267.90
IUPAC Name(3-bromo-5-chlorothiophen-2-yl) propanoate
SMILESCCC(=O)Oc1sc(Cl)cc1Br
InChIInChI=1S/C7H6BrClO2S/c1-2-6(10)11-7-4(8)3-5(9)12-7/h3H,2H2,1H3
InChIKeyPRXZQHHGXNOECJ-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.55
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-chlorothiophen-2-yl) propanoate?
The IUPAC name of (3-bromo-5-chlorothiophen-2-yl) propanoate (CID 70258492) is (3-bromo-5-chlorothiophen-2-yl) propanoate.
What is the SMILES notation for (3-bromo-5-chlorothiophen-2-yl) propanoate?
The canonical SMILES for (3-bromo-5-chlorothiophen-2-yl) propanoate is CCC(=O)Oc1sc(Cl)cc1Br.
What is the InChIKey of (3-bromo-5-chlorothiophen-2-yl) propanoate?
The InChIKey is PRXZQHHGXNOECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClO2S/c1-2-6(10)11-7-4(8)3-5(9)12-7/h3H,2H2,1H3.
What are the key properties of (3-bromo-5-chlorothiophen-2-yl) propanoate?
(3-bromo-5-chlorothiophen-2-yl) propanoate has a molecular weight of 269.55 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-chlorothiophen-2-yl) propanoate is sourced from PubChem (CID 70258492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).