(4,5-dibromothiophen-2-yl) propanoate

C7H6Br2O2S — CID 175508507

IUPAC(4,5-dibromothiophen-2-yl) propanoate
SMILESCCC(=O)Oc1cc(Br)c(Br)s1
InChIInChI=1S/C7H6Br2O2S/c1-2-5(10)11-6-3-4(8)7(9)12-6/h3H,2H2,1H3
InChIKeyBBFCDVAJXQCRQO-UHFFFAOYSA-N
MW314.00 g/mol
LogP3.59
Rot. Bonds2

About (4,5-dibromothiophen-2-yl) propanoate

(4,5-dibromothiophen-2-yl) propanoate (PubChem CID 175508507) has the molecular formula C7H6Br2O2S and a molecular weight of 314.00 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl) propanoate.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl) propanoate
PubChem CID175508507
Molecular FormulaC7H6Br2O2S
Molecular Weight314.00 g/mol
Exact Mass311.85
IUPAC Name(4,5-dibromothiophen-2-yl) propanoate
SMILESCCC(=O)Oc1cc(Br)c(Br)s1
InChIInChI=1S/C7H6Br2O2S/c1-2-5(10)11-6-3-4(8)7(9)12-6/h3H,2H2,1H3
InChIKeyBBFCDVAJXQCRQO-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.00
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-Dibromo-2-methoxythiophene
CID 11777988
(4-Bromo-5-fluorothiophen-2-yl) prop-2-enoate
CID 170959058
3,5-Dibromo-2-ethoxythiophene
CID 11098115
(5-Bromothiophen-2-yl) phosphanylformate
CID 20789572
(4,5-Dibromothiophen-2-yl) carbonochloridate
CID 21653970
(4,5-Dibromothiophen-2-yl) carbonobromidate
CID 21694484
(4,5-Dibromothiophen-2-yl) methyl carbonate
CID 23221411
(4,5-Dibromothiophen-2-yl) ethyl carbonate
CID 67425091
(5-Bromothiophen-2-yl) ethyl carbonate
CID 67455175
(4,5-Dibromothiophen-2-yl) hydrogen carbonate
CID 69701466
(3-Bromo-5-chlorothiophen-2-yl) propanoate
CID 70258492
3-Bromothiophen-2-yl acetate
CID 119097483

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl) propanoate?
The IUPAC name of (4,5-dibromothiophen-2-yl) propanoate (CID 175508507) is (4,5-dibromothiophen-2-yl) propanoate.
What is the SMILES notation for (4,5-dibromothiophen-2-yl) propanoate?
The canonical SMILES for (4,5-dibromothiophen-2-yl) propanoate is CCC(=O)Oc1cc(Br)c(Br)s1.
What is the InChIKey of (4,5-dibromothiophen-2-yl) propanoate?
The InChIKey is BBFCDVAJXQCRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Br2O2S/c1-2-5(10)11-6-3-4(8)7(9)12-6/h3H,2H2,1H3.
What are the key properties of (4,5-dibromothiophen-2-yl) propanoate?
(4,5-dibromothiophen-2-yl) propanoate has a molecular weight of 314.00 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl) propanoate is sourced from PubChem (CID 175508507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).