(2S)-2-amino-4-methylsulfanylbutanoic acid;methylsulfanium;bromide

C6H16BrNO2S2 — CID 57348970

IUPAC(2S)-2-amino-4-methylsulfanylbutanoic acid;methylsulfanium;bromide
SMILESCSCC[C@H](N)C(=O)O.C[SH2+].[Br-]
InChIInChI=1S/C5H11NO2S.CH4S.BrH/c1-9-3-2-4(6)5(7)8;1-2;/h4H,2-3,6H2,1H3,(H,7,8);2H,1H3;1H/t4-;;/m0../s1
InChIKeyXBNDCCCUOMXUBH-FHNDMYTFSA-N
MW278.24 g/mol
LogP-3.22
Rot. Bonds4

About (2S)-2-amino-4-methylsulfanylbutanoic acid;methylsulfanium;bromide

(2S)-2-amino-4-methylsulfanylbutanoic acid;methylsulfanium;bromide (PubChem CID 57348970) has the molecular formula C6H16BrNO2S2 and a molecular weight of 278.24 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutanoic acid;methylsulfanium;bromide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutanoic acid;methylsulfanium;bromide
PubChem CID57348970
Molecular FormulaC6H16BrNO2S2
Molecular Weight278.24 g/mol
Exact Mass276.98
IUPAC Name(2S)-2-amino-4-methylsulfanylbutanoic acid;methylsulfanium;bromide
SMILESCSCC[C@H](N)C(=O)O.C[SH2+].[Br-]
InChIInChI=1S/C5H11NO2S.CH4S.BrH/c1-9-3-2-4(6)5(7)8;1-2;/h4H,2-3,6H2,1H3,(H,7,8);2H,1H3;1H/t4-;;/m0../s1
InChIKeyXBNDCCCUOMXUBH-FHNDMYTFSA-N
XLogP-3.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 5-3.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-4-methylsulfanylbutanoic acid;methylsulfanium;bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-4-methylsulfanylbutanoic acid;methylsulfanium;bromide
CID 161109003
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409
CID 173007920
CID 173007920
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);zinc
CID 132989209
(2S)-2-amino-4-methylsulfanylbutanoic acid;formaldehyde
CID 161434008
2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate
CID 174389151

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;methylsulfanium;bromide?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;methylsulfanium;bromide (CID 57348970) is (2S)-2-amino-4-methylsulfanylbutanoic acid;methylsulfanium;bromide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutanoic acid;methylsulfanium;bromide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutanoic acid;methylsulfanium;bromide is CSCC[C@H](N)C(=O)O.C[SH2+].[Br-].
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutanoic acid;methylsulfanium;bromide?
The InChIKey is XBNDCCCUOMXUBH-FHNDMYTFSA-N. The full InChI is InChI=1S/C5H11NO2S.CH4S.BrH/c1-9-3-2-4(6)5(7)8;1-2;/h4H,2-3,6H2,1H3,(H,7,8);2H,1H3;1H/t4-;;/m0../s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutanoic acid;methylsulfanium;bromide?
(2S)-2-amino-4-methylsulfanylbutanoic acid;methylsulfanium;bromide has a molecular weight of 278.24 g/mol, XLogP of -3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutanoic acid;methylsulfanium;bromide is sourced from PubChem (CID 57348970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).