sodium 3-(2-carboxyethylsulfanyl)propanoate

C6H9NaO4S — CID 23662145

IUPACsodium 3-(2-carboxyethylsulfanyl)propanoate
SMILESO=C([O-])CCSCCC(=O)O.[Na+]
InChIInChI=1S/C6H10O4S.Na/c7-5(8)1-3-11-4-2-6(9)10;/h1-4H2,(H,7,8)(H,9,10);/q;+1/p-1
InChIKeyVVOSQEJLEOCSHN-UHFFFAOYSA-M
MW200.19 g/mol
LogP-3.66
Rot. Bonds6

About sodium 3-(2-carboxyethylsulfanyl)propanoate

sodium 3-(2-carboxyethylsulfanyl)propanoate (PubChem CID 23662145) has the molecular formula C6H9NaO4S and a molecular weight of 200.19 g/mol. Its IUPAC name is sodium 3-(2-carboxyethylsulfanyl)propanoate.

Molecular Properties

Compound Namesodium 3-(2-carboxyethylsulfanyl)propanoate
PubChem CID23662145
Molecular FormulaC6H9NaO4S
Molecular Weight200.19 g/mol
Exact Mass200.01
IUPAC Namesodium 3-(2-carboxyethylsulfanyl)propanoate
SMILESO=C([O-])CCSCCC(=O)O.[Na+]
InChIInChI=1S/C6H10O4S.Na/c7-5(8)1-3-11-4-2-6(9)10;/h1-4H2,(H,7,8)(H,9,10);/q;+1/p-1
InChIKeyVVOSQEJLEOCSHN-UHFFFAOYSA-M
XLogP-3.66
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-3.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
CID 174828911
disodium;4-(3-carboxylatopropylsulfanyl)butanoate
CID 22572369
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;(2E,4E)-hexa-2,4-dienoate
CID 89496892
3-(hydroxymethylsulfanyl)propanoic acid
CID 54452480
disodium;butanedioic acid;hexanedioate
CID 163708561
3-(2-carboxysulfanylethylsulfanyl)propanoic acid
CID 19020194
calcium bis(4-hydroxy-4-oxobutanoate)
CID 88814404
pentakis(4-hydroxy-4-oxobutanoate);niobium(5+)
CID 161140385
3-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471335
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
calcium 3-dodecylsulfanylpropanoate
CID 21119810

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-carboxyethylsulfanyl)propanoate?
The IUPAC name of sodium 3-(2-carboxyethylsulfanyl)propanoate (CID 23662145) is sodium 3-(2-carboxyethylsulfanyl)propanoate.
What is the SMILES notation for sodium 3-(2-carboxyethylsulfanyl)propanoate?
The canonical SMILES for sodium 3-(2-carboxyethylsulfanyl)propanoate is O=C([O-])CCSCCC(=O)O.[Na+].
What is the InChIKey of sodium 3-(2-carboxyethylsulfanyl)propanoate?
The InChIKey is VVOSQEJLEOCSHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O4S.Na/c7-5(8)1-3-11-4-2-6(9)10;/h1-4H2,(H,7,8)(H,9,10);/q;+1/p-1.
What are the key properties of sodium 3-(2-carboxyethylsulfanyl)propanoate?
sodium 3-(2-carboxyethylsulfanyl)propanoate has a molecular weight of 200.19 g/mol, XLogP of -3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-carboxyethylsulfanyl)propanoate is sourced from PubChem (CID 23662145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).