(3-bromothiophen-2-yl) acetate

C6H5BrO2S — CID 119097483

IUPAC(3-bromothiophen-2-yl) acetate
SMILESCC(=O)Oc1sccc1Br
InChIInChI=1S/C6H5BrO2S/c1-4(8)9-6-5(7)2-3-10-6/h2-3H,1H3
InChIKeyBNZHQOLKCOKJBI-UHFFFAOYSA-N
MW221.07 g/mol
LogP2.44
Rot. Bonds1

About (3-bromothiophen-2-yl) acetate

(3-bromothiophen-2-yl) acetate (PubChem CID 119097483) has the molecular formula C6H5BrO2S and a molecular weight of 221.07 g/mol. Its IUPAC name is (3-bromothiophen-2-yl) acetate.

Molecular Properties

Compound Name(3-bromothiophen-2-yl) acetate
PubChem CID119097483
Molecular FormulaC6H5BrO2S
Molecular Weight221.07 g/mol
Exact Mass219.92
IUPAC Name(3-bromothiophen-2-yl) acetate
SMILESCC(=O)Oc1sccc1Br
InChIInChI=1S/C6H5BrO2S/c1-4(8)9-6-5(7)2-3-10-6/h2-3H,1H3
InChIKeyBNZHQOLKCOKJBI-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.07
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl) acetate?
The IUPAC name of (3-bromothiophen-2-yl) acetate (CID 119097483) is (3-bromothiophen-2-yl) acetate.
What is the SMILES notation for (3-bromothiophen-2-yl) acetate?
The canonical SMILES for (3-bromothiophen-2-yl) acetate is CC(=O)Oc1sccc1Br.
What is the InChIKey of (3-bromothiophen-2-yl) acetate?
The InChIKey is BNZHQOLKCOKJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO2S/c1-4(8)9-6-5(7)2-3-10-6/h2-3H,1H3.
What are the key properties of (3-bromothiophen-2-yl) acetate?
(3-bromothiophen-2-yl) acetate has a molecular weight of 221.07 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl) acetate is sourced from PubChem (CID 119097483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).