sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride

C6H11NaO4S — CID 173005552

IUPACsodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
SMILESO=C(O)CCSCCC(=O)O.[H-].[Na+]
InChIInChI=1S/C6H10O4S.Na.H/c7-5(8)1-3-11-4-2-6(9)10;;/h1-4H2,(H,7,8)(H,9,10);;/q;+1;-1
InChIKeyDKKRIHYRVCDNAG-UHFFFAOYSA-N
MW202.21 g/mol
LogP-2.21
Rot. Bonds6

About sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride

sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride (PubChem CID 173005552) has the molecular formula C6H11NaO4S and a molecular weight of 202.21 g/mol. Its IUPAC name is sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride.

Molecular Properties

Compound Namesodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
PubChem CID173005552
Molecular FormulaC6H11NaO4S
Molecular Weight202.21 g/mol
Exact Mass202.03
IUPAC Namesodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
SMILESO=C(O)CCSCCC(=O)O.[H-].[Na+]
InChIInChI=1S/C6H10O4S.Na.H/c7-5(8)1-3-11-4-2-6(9)10;;/h1-4H2,(H,7,8)(H,9,10);;/q;+1;-1
InChIKeyDKKRIHYRVCDNAG-UHFFFAOYSA-N
XLogP-2.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-2.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-(2-carboxyethylsulfanyl)propanoate
CID 23662145
3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
CID 174828911
3-(hydroxymethylsulfanyl)propanoic acid
CID 54452480
3-(2-carboxysulfanylethylsulfanyl)propanoic acid
CID 19020194
3-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471335
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid
CID 21388112
3-(2-cyanoethylsulfanyl)propanoic acid
CID 20525116
3-(2-methoxyethylsulfanyl)propanoic acid
CID 24706502
(E)-but-2-enedioic acid;3-(2-carboxyethylsulfanyl)propanoic acid;(Z)-2,3-dihydroxybut-2-enedioic acid
CID 158999056
3-(2-oxopropylsulfanyl)propanoic acid
CID 12024482
sodium;butanedioic acid;hydride;iron
CID 173304011

Frequently Asked Questions

What is the IUPAC name of sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride?
The IUPAC name of sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride (CID 173005552) is sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride.
What is the SMILES notation for sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride?
The canonical SMILES for sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride is O=C(O)CCSCCC(=O)O.[H-].[Na+].
What is the InChIKey of sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride?
The InChIKey is DKKRIHYRVCDNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S.Na.H/c7-5(8)1-3-11-4-2-6(9)10;;/h1-4H2,(H,7,8)(H,9,10);;/q;+1;-1.
What are the key properties of sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride?
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride has a molecular weight of 202.21 g/mol, XLogP of -2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride is sourced from PubChem (CID 173005552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).