prop-2-ynyl 5-bromothiophene-2-carboxylate

C8H5BrO2S — CID 14126968

IUPACprop-2-ynyl 5-bromothiophene-2-carboxylate
SMILESC#CCOC(=O)c1ccc(Br)s1
InChIInChI=1S/C8H5BrO2S/c1-2-5-11-8(10)6-3-4-7(9)12-6/h1,3-4H,5H2
InChIKeyYTOLGPYCLLUEGW-UHFFFAOYSA-N
MW245.10 g/mol
LogP2.30
Rot. Bonds2

About prop-2-ynyl 5-bromothiophene-2-carboxylate

prop-2-ynyl 5-bromothiophene-2-carboxylate (PubChem CID 14126968) has the molecular formula C8H5BrO2S and a molecular weight of 245.10 g/mol. Its IUPAC name is prop-2-ynyl 5-bromothiophene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 5-bromothiophene-2-carboxylate
PubChem CID14126968
Molecular FormulaC8H5BrO2S
Molecular Weight245.10 g/mol
Exact Mass243.92
IUPAC Nameprop-2-ynyl 5-bromothiophene-2-carboxylate
SMILESC#CCOC(=O)c1ccc(Br)s1
InChIInChI=1S/C8H5BrO2S/c1-2-5-11-8(10)6-3-4-7(9)12-6/h1,3-4H,5H2
InChIKeyYTOLGPYCLLUEGW-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

but-2-ynyl 5-bromothiophene-2-carboxylate
CID 130718812
5-bromo-N-hex-5-yn-3-ylthiophene-2-carboxamide
CID 115647089
methyl 3-[(5-bromothiophene-2-carbonyl)oxymethyl]furan-2-carboxylate
CID 18122133
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 5-bromothiophene-2-carboxylate
CID 18085468
5-bromo-N-hex-5-ynylthiophene-2-carboxamide
CID 103757974
1-(5-bromothiophen-2-yl)-2,2-difluoropropan-1-one
CID 126985911
[2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate
CID 2099896
1-(5-bromothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-one
CID 160871136
3-(5-bromothiophen-2-yl)-2,2-difluoro-3-oxopropanoic acid
CID 130501681
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate
CID 55307176
tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate
CID 116836433
1-(5-bromothiophen-2-yl)-3-hydroxypropan-1-one
CID 82291001

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 5-bromothiophene-2-carboxylate?
The IUPAC name of prop-2-ynyl 5-bromothiophene-2-carboxylate (CID 14126968) is prop-2-ynyl 5-bromothiophene-2-carboxylate.
What is the SMILES notation for prop-2-ynyl 5-bromothiophene-2-carboxylate?
The canonical SMILES for prop-2-ynyl 5-bromothiophene-2-carboxylate is C#CCOC(=O)c1ccc(Br)s1.
What is the InChIKey of prop-2-ynyl 5-bromothiophene-2-carboxylate?
The InChIKey is YTOLGPYCLLUEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO2S/c1-2-5-11-8(10)6-3-4-7(9)12-6/h1,3-4H,5H2.
What are the key properties of prop-2-ynyl 5-bromothiophene-2-carboxylate?
prop-2-ynyl 5-bromothiophene-2-carboxylate has a molecular weight of 245.10 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 5-bromothiophene-2-carboxylate is sourced from PubChem (CID 14126968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).