[(2S)-1-chloro-1,1,2,3,3-pentadeuteriobutan-2-yl] acetate

C6H11ClO2 — CID 59744099

IUPAC[(2S)-1-chloro-1,1,2,3,3-pentadeuteriobutan-2-yl] acetate
SMILES[2H]C([2H])(C)[C@]([2H])(OC(C)=O)C([2H])([2H])Cl
InChIInChI=1S/C6H11ClO2/c1-3-6(4-7)9-5(2)8/h6H,3-4H2,1-2H3/t6-/m0/s1/i3D2,4D2,6D
InChIKeyBDJGYTSGRLSRRG-NDTBWKKNSA-N
MW155.64 g/mol
LogP1.57
Rot. Bonds3

About [(2S)-1-chloro-1,1,2,3,3-pentadeuteriobutan-2-yl] acetate

[(2S)-1-chloro-1,1,2,3,3-pentadeuteriobutan-2-yl] acetate (PubChem CID 59744099) has the molecular formula C6H11ClO2 and a molecular weight of 155.64 g/mol. Its IUPAC name is [(2S)-1-chloro-1,1,2,3,3-pentadeuteriobutan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-chloro-1,1,2,3,3-pentadeuteriobutan-2-yl] acetate
PubChem CID59744099
Molecular FormulaC6H11ClO2
Molecular Weight155.64 g/mol
Exact Mass155.08
IUPAC Name[(2S)-1-chloro-1,1,2,3,3-pentadeuteriobutan-2-yl] acetate
SMILES[2H]C([2H])(C)[C@]([2H])(OC(C)=O)C([2H])([2H])Cl
InChIInChI=1S/C6H11ClO2/c1-3-6(4-7)9-5(2)8/h6H,3-4H2,1-2H3/t6-/m0/s1/i3D2,4D2,6D
InChIKeyBDJGYTSGRLSRRG-NDTBWKKNSA-N
XLogP1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.64
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2S)-1-chloro-1,1,2,3,3-pentadeuteriobutan-2-yl] acetate 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)-1-chloro-1,1,2,3,3-pentadeuteriobutan-2-yl] acetate?
The IUPAC name of [(2S)-1-chloro-1,1,2,3,3-pentadeuteriobutan-2-yl] acetate (CID 59744099) is [(2S)-1-chloro-1,1,2,3,3-pentadeuteriobutan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-chloro-1,1,2,3,3-pentadeuteriobutan-2-yl] acetate?
The canonical SMILES for [(2S)-1-chloro-1,1,2,3,3-pentadeuteriobutan-2-yl] acetate is [2H]C([2H])(C)[C@]([2H])(OC(C)=O)C([2H])([2H])Cl.
What is the InChIKey of [(2S)-1-chloro-1,1,2,3,3-pentadeuteriobutan-2-yl] acetate?
The InChIKey is BDJGYTSGRLSRRG-NDTBWKKNSA-N. The full InChI is InChI=1S/C6H11ClO2/c1-3-6(4-7)9-5(2)8/h6H,3-4H2,1-2H3/t6-/m0/s1/i3D2,4D2,6D.
What are the key properties of [(2S)-1-chloro-1,1,2,3,3-pentadeuteriobutan-2-yl] acetate?
[(2S)-1-chloro-1,1,2,3,3-pentadeuteriobutan-2-yl] acetate has a molecular weight of 155.64 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-chloro-1,1,2,3,3-pentadeuteriobutan-2-yl] acetate is sourced from PubChem (CID 59744099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).