sodium (E)-2-methyl-3-thiophen-3-ylprop-2-enoate

C8H7NaO2S — CID 134871015

IUPACsodium (E)-2-methyl-3-thiophen-3-ylprop-2-enoate
SMILESC/C(=C\c1ccsc1)C(=O)[O-].[Na+]
InChIInChI=1S/C8H8O2S.Na/c1-6(8(9)10)4-7-2-3-11-5-7;/h2-5H,1H3,(H,9,10);/q;+1/p-1/b6-4+;
InChIKeyNRWUKYYCEQIOEF-CVDVRWGVSA-M
MW190.20 g/mol
LogP-2.09
Rot. Bonds2

About sodium (E)-2-methyl-3-thiophen-3-ylprop-2-enoate

sodium (E)-2-methyl-3-thiophen-3-ylprop-2-enoate (PubChem CID 134871015) has the molecular formula C8H7NaO2S and a molecular weight of 190.20 g/mol. Its IUPAC name is sodium (E)-2-methyl-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Namesodium (E)-2-methyl-3-thiophen-3-ylprop-2-enoate
PubChem CID134871015
Molecular FormulaC8H7NaO2S
Molecular Weight190.20 g/mol
Exact Mass190.01
IUPAC Namesodium (E)-2-methyl-3-thiophen-3-ylprop-2-enoate
SMILESC/C(=C\c1ccsc1)C(=O)[O-].[Na+]
InChIInChI=1S/C8H8O2S.Na/c1-6(8(9)10)4-7-2-3-11-5-7;/h2-5H,1H3,(H,9,10);/q;+1/p-1/b6-4+;
InChIKeyNRWUKYYCEQIOEF-CVDVRWGVSA-M
XLogP-2.09
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 5-2.09
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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Frequently Asked Questions

What is the IUPAC name of sodium (E)-2-methyl-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of sodium (E)-2-methyl-3-thiophen-3-ylprop-2-enoate (CID 134871015) is sodium (E)-2-methyl-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for sodium (E)-2-methyl-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for sodium (E)-2-methyl-3-thiophen-3-ylprop-2-enoate is C/C(=C\c1ccsc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium (E)-2-methyl-3-thiophen-3-ylprop-2-enoate?
The InChIKey is NRWUKYYCEQIOEF-CVDVRWGVSA-M. The full InChI is InChI=1S/C8H8O2S.Na/c1-6(8(9)10)4-7-2-3-11-5-7;/h2-5H,1H3,(H,9,10);/q;+1/p-1/b6-4+;.
What are the key properties of sodium (E)-2-methyl-3-thiophen-3-ylprop-2-enoate?
sodium (E)-2-methyl-3-thiophen-3-ylprop-2-enoate has a molecular weight of 190.20 g/mol, XLogP of -2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2-methyl-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 134871015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).