sodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate

C7H4BrNaO2S — CID 76951529

IUPACsodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate
SMILESO=C(C=C[O-])c1ccc(Br)s1.[Na+]
InChIInChI=1S/C7H5BrO2S.Na/c8-7-2-1-6(11-7)5(10)3-4-9;/h1-4,9H;/q;+1/p-1
InChIKeyKIRSKVNKVHYDRV-UHFFFAOYSA-M
MW255.07 g/mol
LogP-1.43
Rot. Bonds2

About sodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate

sodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate (PubChem CID 76951529) has the molecular formula C7H4BrNaO2S and a molecular weight of 255.07 g/mol. Its IUPAC name is sodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate
PubChem CID76951529
Molecular FormulaC7H4BrNaO2S
Molecular Weight255.07 g/mol
Exact Mass253.90
IUPAC Namesodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate
SMILESO=C(C=C[O-])c1ccc(Br)s1.[Na+]
InChIInChI=1S/C7H5BrO2S.Na/c8-7-2-1-6(11-7)5(10)3-4-9;/h1-4,9H;/q;+1/p-1
InChIKeyKIRSKVNKVHYDRV-UHFFFAOYSA-M
XLogP-1.43
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid
CID 53396221
(E)-1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one
CID 63710966
1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one
CID 76951531
1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 47104477
(E)-1-(5-bromothiophen-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8833211
(E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 8833223
(E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one
CID 67771777
1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4767244
(E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 8833244
2-(5-bromothiophen-2-yl)prop-2-enoic acid
CID 82289977
(5-bromothiophen-2-yl)-(4-methylsulfonylphenyl)methanone
CID 61102051
1-(5-bromothiophen-2-yl)-3-hydroxypropan-1-one
CID 82291001

Frequently Asked Questions

What is the IUPAC name of sodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate (CID 76951529) is sodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate is O=C(C=C[O-])c1ccc(Br)s1.[Na+].
What is the InChIKey of sodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate?
The InChIKey is KIRSKVNKVHYDRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5BrO2S.Na/c8-7-2-1-6(11-7)5(10)3-4-9;/h1-4,9H;/q;+1/p-1.
What are the key properties of sodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate?
sodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate has a molecular weight of 255.07 g/mol, XLogP of -1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 76951529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).