tert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate

C11H12Br2O2S — CID 67205495

IUPACtert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1cc(Br)c(Br)s1
InChIInChI=1S/C11H12Br2O2S/c1-11(2,3)15-9(14)5-4-7-6-8(12)10(13)16-7/h4-6H,1-3H3
InChIKeyZGFOTXHMCPBURA-UHFFFAOYSA-N
MW368.09 g/mol
LogP4.63
Rot. Bonds2

About tert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate

tert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate (PubChem CID 67205495) has the molecular formula C11H12Br2O2S and a molecular weight of 368.09 g/mol. Its IUPAC name is tert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate
PubChem CID67205495
Molecular FormulaC11H12Br2O2S
Molecular Weight368.09 g/mol
Exact Mass365.89
IUPAC Nametert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1cc(Br)c(Br)s1
InChIInChI=1S/C11H12Br2O2S/c1-11(2,3)15-9(14)5-4-7-6-8(12)10(13)16-7/h4-6H,1-3H3
InChIKeyZGFOTXHMCPBURA-UHFFFAOYSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.09
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate
CID 169468821
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate
CID 129491127
(E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one
CID 19571019
(E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557336
(E)-3-(4,5-dibromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551200
(E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
CID 19569577
tert-butyl 3-(4-aminothieno[3,2-d]pyrimidin-6-yl)prop-2-enoate
CID 91340003
tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate
CID 42640542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate?
The IUPAC name of tert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate (CID 67205495) is tert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate?
The canonical SMILES for tert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate is CC(C)(C)OC(=O)C=Cc1cc(Br)c(Br)s1.
What is the InChIKey of tert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate?
The InChIKey is ZGFOTXHMCPBURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O2S/c1-11(2,3)15-9(14)5-4-7-6-8(12)10(13)16-7/h4-6H,1-3H3.
What are the key properties of tert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate?
tert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate has a molecular weight of 368.09 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 67205495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).