but-2-ynyl 5-bromothiophene-2-carboxylate

C9H7BrO2S — CID 130718812

IUPACbut-2-ynyl 5-bromothiophene-2-carboxylate
SMILESCC#CCOC(=O)c1ccc(Br)s1
InChIInChI=1S/C9H7BrO2S/c1-2-3-6-12-9(11)7-4-5-8(10)13-7/h4-5H,6H2,1H3
InChIKeyYDQQNPDWDRYDCO-UHFFFAOYSA-N
MW259.12 g/mol
LogP2.69
Rot. Bonds2

About but-2-ynyl 5-bromothiophene-2-carboxylate

but-2-ynyl 5-bromothiophene-2-carboxylate (PubChem CID 130718812) has the molecular formula C9H7BrO2S and a molecular weight of 259.12 g/mol. Its IUPAC name is but-2-ynyl 5-bromothiophene-2-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl 5-bromothiophene-2-carboxylate
PubChem CID130718812
Molecular FormulaC9H7BrO2S
Molecular Weight259.12 g/mol
Exact Mass257.94
IUPAC Namebut-2-ynyl 5-bromothiophene-2-carboxylate
SMILESCC#CCOC(=O)c1ccc(Br)s1
InChIInChI=1S/C9H7BrO2S/c1-2-3-6-12-9(11)7-4-5-8(10)13-7/h4-5H,6H2,1H3
InChIKeyYDQQNPDWDRYDCO-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 52.69
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

prop-2-ynyl 5-bromothiophene-2-carboxylate
CID 14126968
but-2-ynyl 3-bromobenzoate
CID 71391347
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
1-(5-bromothiophen-2-yl)butane-1,3-dione
CID 42614631
1-(5-bromothiophen-2-yl)-2-(dimethylamino)ethanone
CID 43794754
[2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate
CID 2099896
tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate
CID 116836433
ethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate
CID 125473072
1-(5-bromothiophen-2-yl)-3-hydroxypropan-1-one
CID 82291001
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate
CID 55307176
1-(5-bromothiophen-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone
CID 66275484

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 5-bromothiophene-2-carboxylate?
The IUPAC name of but-2-ynyl 5-bromothiophene-2-carboxylate (CID 130718812) is but-2-ynyl 5-bromothiophene-2-carboxylate.
What is the SMILES notation for but-2-ynyl 5-bromothiophene-2-carboxylate?
The canonical SMILES for but-2-ynyl 5-bromothiophene-2-carboxylate is CC#CCOC(=O)c1ccc(Br)s1.
What is the InChIKey of but-2-ynyl 5-bromothiophene-2-carboxylate?
The InChIKey is YDQQNPDWDRYDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2S/c1-2-3-6-12-9(11)7-4-5-8(10)13-7/h4-5H,6H2,1H3.
What are the key properties of but-2-ynyl 5-bromothiophene-2-carboxylate?
but-2-ynyl 5-bromothiophene-2-carboxylate has a molecular weight of 259.12 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 5-bromothiophene-2-carboxylate is sourced from PubChem (CID 130718812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).