sodium (2S)-2-formamido-4-methylsulfanylbutane-1-sulfonate

C6H12NNaO4S2 — CID 58388316

IUPACsodium (2S)-2-formamido-4-methylsulfanylbutane-1-sulfonate
SMILESCSCC[C@@H](CS(=O)(=O)[O-])NC=O.[Na+]
InChIInChI=1S/C6H13NO4S2.Na/c1-12-3-2-6(7-5-8)4-13(9,10)11;/h5-6H,2-4H2,1H3,(H,7,8)(H,9,10,11);/q;+1/p-1/t6-;/m0./s1
InChIKeyZNYJYAFLWSXFBS-RGMNGODLSA-M
MW249.29 g/mol
LogP-3.60
Rot. Bonds7

About sodium (2S)-2-formamido-4-methylsulfanylbutane-1-sulfonate

sodium (2S)-2-formamido-4-methylsulfanylbutane-1-sulfonate (PubChem CID 58388316) has the molecular formula C6H12NNaO4S2 and a molecular weight of 249.29 g/mol. Its IUPAC name is sodium (2S)-2-formamido-4-methylsulfanylbutane-1-sulfonate.

Molecular Properties

Compound Namesodium (2S)-2-formamido-4-methylsulfanylbutane-1-sulfonate
PubChem CID58388316
Molecular FormulaC6H12NNaO4S2
Molecular Weight249.29 g/mol
Exact Mass249.01
IUPAC Namesodium (2S)-2-formamido-4-methylsulfanylbutane-1-sulfonate
SMILESCSCC[C@@H](CS(=O)(=O)[O-])NC=O.[Na+]
InChIInChI=1S/C6H13NO4S2.Na/c1-12-3-2-6(7-5-8)4-13(9,10)11;/h5-6H,2-4H2,1H3,(H,7,8)(H,9,10,11);/q;+1/p-1/t6-;/m0./s1
InChIKeyZNYJYAFLWSXFBS-RGMNGODLSA-M
XLogP-3.60
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-3.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-formamido-4-methylsulfanylbutane-1-sulfonate?
The IUPAC name of sodium (2S)-2-formamido-4-methylsulfanylbutane-1-sulfonate (CID 58388316) is sodium (2S)-2-formamido-4-methylsulfanylbutane-1-sulfonate.
What is the SMILES notation for sodium (2S)-2-formamido-4-methylsulfanylbutane-1-sulfonate?
The canonical SMILES for sodium (2S)-2-formamido-4-methylsulfanylbutane-1-sulfonate is CSCC[C@@H](CS(=O)(=O)[O-])NC=O.[Na+].
What is the InChIKey of sodium (2S)-2-formamido-4-methylsulfanylbutane-1-sulfonate?
The InChIKey is ZNYJYAFLWSXFBS-RGMNGODLSA-M. The full InChI is InChI=1S/C6H13NO4S2.Na/c1-12-3-2-6(7-5-8)4-13(9,10)11;/h5-6H,2-4H2,1H3,(H,7,8)(H,9,10,11);/q;+1/p-1/t6-;/m0./s1.
What are the key properties of sodium (2S)-2-formamido-4-methylsulfanylbutane-1-sulfonate?
sodium (2S)-2-formamido-4-methylsulfanylbutane-1-sulfonate has a molecular weight of 249.29 g/mol, XLogP of -3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-formamido-4-methylsulfanylbutane-1-sulfonate is sourced from PubChem (CID 58388316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).