[(1S)-1-carboxy-3-methylsulfanylpropyl]azanium;2,2,2-trichloroacetate

C7H12Cl3NO4S — CID 139065702

IUPAC[(1S)-1-carboxy-3-methylsulfanylpropyl]azanium;2,2,2-trichloroacetate
SMILESCSCC[C@H]([NH3+])C(=O)O.O=C([O-])C(Cl)(Cl)Cl
InChIInChI=1S/C5H11NO2S.C2HCl3O2/c1-9-3-2-4(6)5(7)8;3-2(4,5)1(6)7/h4H,2-3,6H2,1H3,(H,7,8);(H,6,7)/t4-;/m0./s1
InChIKeyRZHGJXYUDLQGQB-WCCKRBBISA-N
MW312.60 g/mol
LogP-0.46
Rot. Bonds4

About [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium;2,2,2-trichloroacetate

[(1S)-1-carboxy-3-methylsulfanylpropyl]azanium;2,2,2-trichloroacetate (PubChem CID 139065702) has the molecular formula C7H12Cl3NO4S and a molecular weight of 312.60 g/mol. Its IUPAC name is [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium;2,2,2-trichloroacetate.

Molecular Properties

Compound Name[(1S)-1-carboxy-3-methylsulfanylpropyl]azanium;2,2,2-trichloroacetate
PubChem CID139065702
Molecular FormulaC7H12Cl3NO4S
Molecular Weight312.60 g/mol
Exact Mass310.96
IUPAC Name[(1S)-1-carboxy-3-methylsulfanylpropyl]azanium;2,2,2-trichloroacetate
SMILESCSCC[C@H]([NH3+])C(=O)O.O=C([O-])C(Cl)(Cl)Cl
InChIInChI=1S/C5H11NO2S.C2HCl3O2/c1-9-3-2-4(6)5(7)8;3-2(4,5)1(6)7/h4H,2-3,6H2,1H3,(H,7,8);(H,6,7)/t4-;/m0./s1
InChIKeyRZHGJXYUDLQGQB-WCCKRBBISA-N
XLogP-0.46
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.60
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-carboxy-3-methylsulfanylpropyl)azanium;iron;sulfuric acid
CID 170847245
2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
(2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate
CID 139060676
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
(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
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
2-amino-4-methylsulfanylbutanoic acid
CID 876
(3S)-3-azaniumyl-5-methylsulfanylpentanoate
CID 7014915
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);zinc
CID 132989209

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium;2,2,2-trichloroacetate?
The IUPAC name of [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium;2,2,2-trichloroacetate (CID 139065702) is [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium;2,2,2-trichloroacetate.
What is the SMILES notation for [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium;2,2,2-trichloroacetate?
The canonical SMILES for [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium;2,2,2-trichloroacetate is CSCC[C@H]([NH3+])C(=O)O.O=C([O-])C(Cl)(Cl)Cl.
What is the InChIKey of [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium;2,2,2-trichloroacetate?
The InChIKey is RZHGJXYUDLQGQB-WCCKRBBISA-N. The full InChI is InChI=1S/C5H11NO2S.C2HCl3O2/c1-9-3-2-4(6)5(7)8;3-2(4,5)1(6)7/h4H,2-3,6H2,1H3,(H,7,8);(H,6,7)/t4-;/m0./s1.
What are the key properties of [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium;2,2,2-trichloroacetate?
[(1S)-1-carboxy-3-methylsulfanylpropyl]azanium;2,2,2-trichloroacetate has a molecular weight of 312.60 g/mol, XLogP of -0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-3-methylsulfanylpropyl]azanium;2,2,2-trichloroacetate is sourced from PubChem (CID 139065702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).