2-amino-3,4-dichloro-2,3-difluoro-4-methylsulfanylbutanoic acid

C5H7Cl2F2NO2S — CID 143852239

IUPAC2-amino-3,4-dichloro-2,3-difluoro-4-methylsulfanylbutanoic acid
SMILESCSC(Cl)C(F)(Cl)C(N)(F)C(=O)O
InChIInChI=1S/C5H7Cl2F2NO2S/c1-13-2(6)4(7,8)5(9,10)3(11)12/h2H,10H2,1H3,(H,11,12)
InChIKeyVCZZKZARSBLZON-UHFFFAOYSA-N
MW254.09 g/mol
LogP1.53
Rot. Bonds4

About 2-amino-3,4-dichloro-2,3-difluoro-4-methylsulfanylbutanoic acid

2-amino-3,4-dichloro-2,3-difluoro-4-methylsulfanylbutanoic acid (PubChem CID 143852239) has the molecular formula C5H7Cl2F2NO2S and a molecular weight of 254.09 g/mol. Its IUPAC name is 2-amino-3,4-dichloro-2,3-difluoro-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-3,4-dichloro-2,3-difluoro-4-methylsulfanylbutanoic acid
PubChem CID143852239
Molecular FormulaC5H7Cl2F2NO2S
Molecular Weight254.09 g/mol
Exact Mass252.95
IUPAC Name2-amino-3,4-dichloro-2,3-difluoro-4-methylsulfanylbutanoic acid
SMILESCSC(Cl)C(F)(Cl)C(N)(F)C(=O)O
InChIInChI=1S/C5H7Cl2F2NO2S/c1-13-2(6)4(7,8)5(9,10)3(11)12/h2H,10H2,1H3,(H,11,12)
InChIKeyVCZZKZARSBLZON-UHFFFAOYSA-N
XLogP1.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.09
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-3,4-dichloro-2,3-difluoro-4-methylsulfanylbutanoic acid 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

propan-2-ylsilane;2,2,2-trichloroacetic acid
CID 174846669
2-methylbutane-2,3-diamine;bis(2,2,2-trifluoroacetic acid)
CID 171930864
(2S)-2-amino-2,3,3,4,4,5,5,5-octafluoropentanoic acid
CID 91107544
acetic acid;chloro(trifluoro)methane
CID 88651424
CID 87918969
CID 87918969
2,2-dichloro-2-fluoroacetic acid;silver
CID 88843250
2-acetyl-2-amino-3-methylbutanoic acid
CID 18917748
2-amino-2-hydroxy-3-methylbutanoic acid
CID 5320350
2-methylpropan-2-amine;2,2,2-trifluoroacetic acid;hydroiodide
CID 173177783
azane;pentakis(2,2,2-trifluoroacetic acid)
CID 174693543
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
(2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid
CID 174641982

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,4-dichloro-2,3-difluoro-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-amino-3,4-dichloro-2,3-difluoro-4-methylsulfanylbutanoic acid (CID 143852239) is 2-amino-3,4-dichloro-2,3-difluoro-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-amino-3,4-dichloro-2,3-difluoro-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-amino-3,4-dichloro-2,3-difluoro-4-methylsulfanylbutanoic acid is CSC(Cl)C(F)(Cl)C(N)(F)C(=O)O.
What is the InChIKey of 2-amino-3,4-dichloro-2,3-difluoro-4-methylsulfanylbutanoic acid?
The InChIKey is VCZZKZARSBLZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl2F2NO2S/c1-13-2(6)4(7,8)5(9,10)3(11)12/h2H,10H2,1H3,(H,11,12).
What are the key properties of 2-amino-3,4-dichloro-2,3-difluoro-4-methylsulfanylbutanoic acid?
2-amino-3,4-dichloro-2,3-difluoro-4-methylsulfanylbutanoic acid has a molecular weight of 254.09 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,4-dichloro-2,3-difluoro-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 143852239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).