sodium 2-oxo-3-thiophen-3-ylpropanoate

C7H5NaO3S — CID 59933677

IUPACsodium 2-oxo-3-thiophen-3-ylpropanoate
SMILESO=C([O-])C(=O)Cc1ccsc1.[Na+]
InChIInChI=1S/C7H6O3S.Na/c8-6(7(9)10)3-5-1-2-11-4-5;/h1-2,4H,3H2,(H,9,10);/q;+1/p-1
InChIKeyFPZMOCAUHQCPPN-UHFFFAOYSA-M
MW192.17 g/mol
LogP-3.39
Rot. Bonds3

About sodium 2-oxo-3-thiophen-3-ylpropanoate

sodium 2-oxo-3-thiophen-3-ylpropanoate (PubChem CID 59933677) has the molecular formula C7H5NaO3S and a molecular weight of 192.17 g/mol. Its IUPAC name is sodium 2-oxo-3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Namesodium 2-oxo-3-thiophen-3-ylpropanoate
PubChem CID59933677
Molecular FormulaC7H5NaO3S
Molecular Weight192.17 g/mol
Exact Mass191.99
IUPAC Namesodium 2-oxo-3-thiophen-3-ylpropanoate
SMILESO=C([O-])C(=O)Cc1ccsc1.[Na+]
InChIInChI=1S/C7H6O3S.Na/c8-6(7(9)10)3-5-1-2-11-4-5;/h1-2,4H,3H2,(H,9,10);/q;+1/p-1
InChIKeyFPZMOCAUHQCPPN-UHFFFAOYSA-M
XLogP-3.39
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-3.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-3-thiophen-3-ylpropan-2-one
CID 14399209
1,1-difluoro-3-thiophen-3-ylpropan-2-one
CID 61055642
4-thiophen-3-ylbutanoate
CID 86324435
dicyclohexylazanium;2-thiophen-3-ylacetate
CID 139058148
N,N-diethyl-2-thiophen-3-ylacetamide
CID 60635955
1-(4-fluorophenyl)-3-thiophen-3-ylpropan-2-one
CID 62622073
(2S)-2-azaniumyl-3-thiophen-3-ylpropanoate
CID 6946679
acetic acid;2-thiophen-3-ylethanimidamide
CID 122460781
1-(azetidin-3-yl)-2-thiophen-3-ylethanone
CID 116583807
1-(2-chlorophenyl)-2-thiophen-3-ylethanone
CID 61054052
1-thiophen-3-ylhex-5-en-2-one
CID 105104599
4-amino-3,3-dimethyl-1-thiophen-3-ylbutan-2-one
CID 116600113

Frequently Asked Questions

What is the IUPAC name of sodium 2-oxo-3-thiophen-3-ylpropanoate?
The IUPAC name of sodium 2-oxo-3-thiophen-3-ylpropanoate (CID 59933677) is sodium 2-oxo-3-thiophen-3-ylpropanoate.
What is the SMILES notation for sodium 2-oxo-3-thiophen-3-ylpropanoate?
The canonical SMILES for sodium 2-oxo-3-thiophen-3-ylpropanoate is O=C([O-])C(=O)Cc1ccsc1.[Na+].
What is the InChIKey of sodium 2-oxo-3-thiophen-3-ylpropanoate?
The InChIKey is FPZMOCAUHQCPPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O3S.Na/c8-6(7(9)10)3-5-1-2-11-4-5;/h1-2,4H,3H2,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 2-oxo-3-thiophen-3-ylpropanoate?
sodium 2-oxo-3-thiophen-3-ylpropanoate has a molecular weight of 192.17 g/mol, XLogP of -3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-oxo-3-thiophen-3-ylpropanoate is sourced from PubChem (CID 59933677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).