(2S)-2-amino-4-ethylsulfanylbutanoyl fluoride

C6H12FNOS — CID 175689387

IUPAC(2S)-2-amino-4-ethylsulfanylbutanoyl fluoride
SMILESCCSCC[C@H](N)C(=O)F
InChIInChI=1S/C6H12FNOS/c1-2-10-4-3-5(8)6(7)9/h5H,2-4,8H2,1H3/t5-/m0/s1
InChIKeyUNKFYKIKMKGCEF-YFKPBYRVSA-N
MW165.23 g/mol
LogP0.95
Rot. Bonds5

About (2S)-2-amino-4-ethylsulfanylbutanoyl fluoride

(2S)-2-amino-4-ethylsulfanylbutanoyl fluoride (PubChem CID 175689387) has the molecular formula C6H12FNOS and a molecular weight of 165.23 g/mol. Its IUPAC name is (2S)-2-amino-4-ethylsulfanylbutanoyl fluoride.

Molecular Properties

Compound Name(2S)-2-amino-4-ethylsulfanylbutanoyl fluoride
PubChem CID175689387
Molecular FormulaC6H12FNOS
Molecular Weight165.23 g/mol
Exact Mass165.06
IUPAC Name(2S)-2-amino-4-ethylsulfanylbutanoyl fluoride
SMILESCCSCC[C@H](N)C(=O)F
InChIInChI=1S/C6H12FNOS/c1-2-10-4-3-5(8)6(7)9/h5H,2-4,8H2,1H3/t5-/m0/s1
InChIKeyUNKFYKIKMKGCEF-YFKPBYRVSA-N
XLogP0.95
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.23
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-4-ethylsulfanylbutanoyl fluoride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-ethylsulfanylbutanoyl fluoride?
The IUPAC name of (2S)-2-amino-4-ethylsulfanylbutanoyl fluoride (CID 175689387) is (2S)-2-amino-4-ethylsulfanylbutanoyl fluoride.
What is the SMILES notation for (2S)-2-amino-4-ethylsulfanylbutanoyl fluoride?
The canonical SMILES for (2S)-2-amino-4-ethylsulfanylbutanoyl fluoride is CCSCC[C@H](N)C(=O)F.
What is the InChIKey of (2S)-2-amino-4-ethylsulfanylbutanoyl fluoride?
The InChIKey is UNKFYKIKMKGCEF-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12FNOS/c1-2-10-4-3-5(8)6(7)9/h5H,2-4,8H2,1H3/t5-/m0/s1.
What are the key properties of (2S)-2-amino-4-ethylsulfanylbutanoyl fluoride?
(2S)-2-amino-4-ethylsulfanylbutanoyl fluoride has a molecular weight of 165.23 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-ethylsulfanylbutanoyl fluoride is sourced from PubChem (CID 175689387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).