[(3S)-3-ethyl-4-oxopentyl]-[2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-methylsulfanium chloride

C13H23ClF3NO3S — CID 161238307

IUPAC[(3S)-3-ethyl-4-oxopentyl]-[2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-methylsulfanium chloride
SMILESCC[C@@H](CC[S+](C)CC(O)CNC(=O)C(F)(F)F)C(C)=O.[Cl-]
InChIInChI=1S/C13H22F3NO3S.ClH/c1-4-10(9(2)18)5-6-21(3)8-11(19)7-17-12(20)13(14,15)16;/h10-11,19H,4-8H2,1-3H3;1H/t10-,11?,21?;/m0./s1
InChIKeyKVVGLZPYAHBJNT-KTIAGTIISA-N
MW365.85 g/mol
LogP-1.72
Rot. Bonds9

About [(3S)-3-ethyl-4-oxopentyl]-[2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-methylsulfanium chloride

[(3S)-3-ethyl-4-oxopentyl]-[2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-methylsulfanium chloride (PubChem CID 161238307) has the molecular formula C13H23ClF3NO3S and a molecular weight of 365.85 g/mol. Its IUPAC name is [(3S)-3-ethyl-4-oxopentyl]-[2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-methylsulfanium chloride.

Molecular Properties

Compound Name[(3S)-3-ethyl-4-oxopentyl]-[2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-methylsulfanium chloride
PubChem CID161238307
Molecular FormulaC13H23ClF3NO3S
Molecular Weight365.85 g/mol
Exact Mass365.10
IUPAC Name[(3S)-3-ethyl-4-oxopentyl]-[2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-methylsulfanium chloride
SMILESCC[C@@H](CC[S+](C)CC(O)CNC(=O)C(F)(F)F)C(C)=O.[Cl-]
InChIInChI=1S/C13H22F3NO3S.ClH/c1-4-10(9(2)18)5-6-21(3)8-11(19)7-17-12(20)13(14,15)16;/h10-11,19H,4-8H2,1-3H3;1H/t10-,11?,21?;/m0./s1
InChIKeyKVVGLZPYAHBJNT-KTIAGTIISA-N
XLogP-1.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.85
LogP ≤ 5-1.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-ethyl-4-oxopentyl]-[2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-methylsulfanium chloride?
The IUPAC name of [(3S)-3-ethyl-4-oxopentyl]-[2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-methylsulfanium chloride (CID 161238307) is [(3S)-3-ethyl-4-oxopentyl]-[2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-methylsulfanium chloride.
What is the SMILES notation for [(3S)-3-ethyl-4-oxopentyl]-[2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-methylsulfanium chloride?
The canonical SMILES for [(3S)-3-ethyl-4-oxopentyl]-[2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-methylsulfanium chloride is CC[C@@H](CC[S+](C)CC(O)CNC(=O)C(F)(F)F)C(C)=O.[Cl-].
What is the InChIKey of [(3S)-3-ethyl-4-oxopentyl]-[2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-methylsulfanium chloride?
The InChIKey is KVVGLZPYAHBJNT-KTIAGTIISA-N. The full InChI is InChI=1S/C13H22F3NO3S.ClH/c1-4-10(9(2)18)5-6-21(3)8-11(19)7-17-12(20)13(14,15)16;/h10-11,19H,4-8H2,1-3H3;1H/t10-,11?,21?;/m0./s1.
What are the key properties of [(3S)-3-ethyl-4-oxopentyl]-[2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-methylsulfanium chloride?
[(3S)-3-ethyl-4-oxopentyl]-[2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-methylsulfanium chloride has a molecular weight of 365.85 g/mol, XLogP of -1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-ethyl-4-oxopentyl]-[2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-methylsulfanium chloride is sourced from PubChem (CID 161238307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).