sodium 2,3-bis(methylsulfanyl)propanoate

C5H9NaO2S2 — CID 140578858

IUPACsodium 2,3-bis(methylsulfanyl)propanoate
SMILESCSCC(SC)C(=O)[O-].[Na+]
InChIInChI=1S/C5H10O2S2.Na/c1-8-3-4(9-2)5(6)7;/h4H,3H2,1-2H3,(H,6,7);/q;+1/p-1
InChIKeyLPJAAFCQNZFFGA-UHFFFAOYSA-M
MW188.25 g/mol
LogP-3.17
Rot. Bonds4

About sodium 2,3-bis(methylsulfanyl)propanoate

sodium 2,3-bis(methylsulfanyl)propanoate (PubChem CID 140578858) has the molecular formula C5H9NaO2S2 and a molecular weight of 188.25 g/mol. Its IUPAC name is sodium 2,3-bis(methylsulfanyl)propanoate.

Molecular Properties

Compound Namesodium 2,3-bis(methylsulfanyl)propanoate
PubChem CID140578858
Molecular FormulaC5H9NaO2S2
Molecular Weight188.25 g/mol
Exact Mass187.99
IUPAC Namesodium 2,3-bis(methylsulfanyl)propanoate
SMILESCSCC(SC)C(=O)[O-].[Na+]
InChIInChI=1S/C5H10O2S2.Na/c1-8-3-4(9-2)5(6)7;/h4H,3H2,1-2H3,(H,6,7);/q;+1/p-1
InChIKeyLPJAAFCQNZFFGA-UHFFFAOYSA-M
XLogP-3.17
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-3.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

potassium 2,3-bis(methylsulfanyl)propanoate
CID 140576902
2,3-bis(methylsulfanyl)propanoic acid
CID 88571784
2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
disodium bis((2S)-2-amino-4-methylsulfanylbutanoate)
CID 142741182
sodium 2-ethylsulfanylpentanoate
CID 24840937
potassium 2-methylsulfanylpropanoate
CID 88802261
butyltin(3+);tris(8-methyl-2-methylsulfanylnonanoate)
CID 173292998
N-ethyl-2-methylsulfanyl-4-oxopentanamide
CID 148645996
tris(2-methylsulfanylpropanoate);methyltin(3+)
CID 162043920
2-amino-4-methylsulfanylbutanoate;hydron
CID 135373086
CID 172908207
CID 172908207
tris(2-amino-4-methylsulfanylbutanoate);chromium(3+)
CID 71661183

Frequently Asked Questions

What is the IUPAC name of sodium 2,3-bis(methylsulfanyl)propanoate?
The IUPAC name of sodium 2,3-bis(methylsulfanyl)propanoate (CID 140578858) is sodium 2,3-bis(methylsulfanyl)propanoate.
What is the SMILES notation for sodium 2,3-bis(methylsulfanyl)propanoate?
The canonical SMILES for sodium 2,3-bis(methylsulfanyl)propanoate is CSCC(SC)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2,3-bis(methylsulfanyl)propanoate?
The InChIKey is LPJAAFCQNZFFGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O2S2.Na/c1-8-3-4(9-2)5(6)7;/h4H,3H2,1-2H3,(H,6,7);/q;+1/p-1.
What are the key properties of sodium 2,3-bis(methylsulfanyl)propanoate?
sodium 2,3-bis(methylsulfanyl)propanoate has a molecular weight of 188.25 g/mol, XLogP of -3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-bis(methylsulfanyl)propanoate is sourced from PubChem (CID 140578858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).