sodium;3-(2-carboxyethylsulfanyl)propanoic acid;(2E,4E)-hexa-2,4-dienoate

C12H17NaO6S — CID 89496892

IUPACsodium;3-(2-carboxyethylsulfanyl)propanoic acid;(2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)[O-].O=C(O)CCSCCC(=O)O.[Na+]
InChIInChI=1S/C6H10O4S.C6H8O2.Na/c7-5(8)1-3-11-4-2-6(9)10;1-2-3-4-5-6(7)8;/h1-4H2,(H,7,8)(H,9,10);2-5H,1H3,(H,7,8);/q;;+1/p-1/b;3-2+,5-4+;
InChIKeyNRUWEZZMHCJSCR-DYQIYBMZSA-M
MW312.32 g/mol
LogP-2.46
Rot. Bonds8

About sodium;3-(2-carboxyethylsulfanyl)propanoic acid;(2E,4E)-hexa-2,4-dienoate

sodium;3-(2-carboxyethylsulfanyl)propanoic acid;(2E,4E)-hexa-2,4-dienoate (PubChem CID 89496892) has the molecular formula C12H17NaO6S and a molecular weight of 312.32 g/mol. Its IUPAC name is sodium;3-(2-carboxyethylsulfanyl)propanoic acid;(2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Namesodium;3-(2-carboxyethylsulfanyl)propanoic acid;(2E,4E)-hexa-2,4-dienoate
PubChem CID89496892
Molecular FormulaC12H17NaO6S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Namesodium;3-(2-carboxyethylsulfanyl)propanoic acid;(2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)[O-].O=C(O)CCSCCC(=O)O.[Na+]
InChIInChI=1S/C6H10O4S.C6H8O2.Na/c7-5(8)1-3-11-4-2-6(9)10;1-2-3-4-5-6(7)8;/h1-4H2,(H,7,8)(H,9,10);2-5H,1H3,(H,7,8);/q;;+1/p-1/b;3-2+,5-4+;
InChIKeyNRUWEZZMHCJSCR-DYQIYBMZSA-M
XLogP-2.46
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-2.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

trisodium;tris((2E,4E)-hexa-2,4-dienoate)
CID 175798878
potassium;disodium;tris(hexa-2,4-dienoate)
CID 160514983
potassium;hexa-2,4-dienoate;propanoic acid
CID 161130297
cadmium(2+);bis(hexa-2,4-dienoate)
CID 159713747
dicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate)
CID 157350399
copper bis((2E,4E)-hexa-2,4-dienoate)
CID 6436412
potassium;benzene;(2E,4E)-hexa-2,4-dienoate
CID 174738022
calcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid
CID 173392539
calcium;ethanol;bis((2E,4E)-hexa-2,4-dienoate)
CID 157318732
dipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid
CID 160911616
potassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate
CID 87530861
sodium 3-(2-carboxyethylsulfanyl)propanoate
CID 23662145

Frequently Asked Questions

What is the IUPAC name of sodium;3-(2-carboxyethylsulfanyl)propanoic acid;(2E,4E)-hexa-2,4-dienoate?
The IUPAC name of sodium;3-(2-carboxyethylsulfanyl)propanoic acid;(2E,4E)-hexa-2,4-dienoate (CID 89496892) is sodium;3-(2-carboxyethylsulfanyl)propanoic acid;(2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for sodium;3-(2-carboxyethylsulfanyl)propanoic acid;(2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for sodium;3-(2-carboxyethylsulfanyl)propanoic acid;(2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)[O-].O=C(O)CCSCCC(=O)O.[Na+].
What is the InChIKey of sodium;3-(2-carboxyethylsulfanyl)propanoic acid;(2E,4E)-hexa-2,4-dienoate?
The InChIKey is NRUWEZZMHCJSCR-DYQIYBMZSA-M. The full InChI is InChI=1S/C6H10O4S.C6H8O2.Na/c7-5(8)1-3-11-4-2-6(9)10;1-2-3-4-5-6(7)8;/h1-4H2,(H,7,8)(H,9,10);2-5H,1H3,(H,7,8);/q;;+1/p-1/b;3-2+,5-4+;.
What are the key properties of sodium;3-(2-carboxyethylsulfanyl)propanoic acid;(2E,4E)-hexa-2,4-dienoate?
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;(2E,4E)-hexa-2,4-dienoate has a molecular weight of 312.32 g/mol, XLogP of -2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-(2-carboxyethylsulfanyl)propanoic acid;(2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 89496892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).