(2S)-1,1,1-trichloropent-4-en-2-ol

C5H7Cl3O — CID 54233879

IUPAC(2S)-1,1,1-trichloropent-4-en-2-ol
SMILESC=CC[C@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3O/c1-2-3-4(9)5(6,7)8/h2,4,9H,1,3H2/t4-/m0/s1
InChIKeyQLDZQNAMMBMMCT-BYPYZUCNSA-N
MW189.47 g/mol
LogP2.29
Rot. Bonds2

About (2S)-1,1,1-trichloropent-4-en-2-ol

(2S)-1,1,1-trichloropent-4-en-2-ol (PubChem CID 54233879) has the molecular formula C5H7Cl3O and a molecular weight of 189.47 g/mol. Its IUPAC name is (2S)-1,1,1-trichloropent-4-en-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trichloropent-4-en-2-ol
PubChem CID54233879
Molecular FormulaC5H7Cl3O
Molecular Weight189.47 g/mol
Exact Mass187.96
IUPAC Name(2S)-1,1,1-trichloropent-4-en-2-ol
SMILESC=CC[C@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3O/c1-2-3-4(9)5(6,7)8/h2,4,9H,1,3H2/t4-/m0/s1
InChIKeyQLDZQNAMMBMMCT-BYPYZUCNSA-N
XLogP2.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-1,1,1-trichloropent-4-en-2-ol 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)-1,1,1-trichloropent-4-en-2-ol?
The IUPAC name of (2S)-1,1,1-trichloropent-4-en-2-ol (CID 54233879) is (2S)-1,1,1-trichloropent-4-en-2-ol.
What is the SMILES notation for (2S)-1,1,1-trichloropent-4-en-2-ol?
The canonical SMILES for (2S)-1,1,1-trichloropent-4-en-2-ol is C=CC[C@H](O)C(Cl)(Cl)Cl.
What is the InChIKey of (2S)-1,1,1-trichloropent-4-en-2-ol?
The InChIKey is QLDZQNAMMBMMCT-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H7Cl3O/c1-2-3-4(9)5(6,7)8/h2,4,9H,1,3H2/t4-/m0/s1.
What are the key properties of (2S)-1,1,1-trichloropent-4-en-2-ol?
(2S)-1,1,1-trichloropent-4-en-2-ol has a molecular weight of 189.47 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trichloropent-4-en-2-ol is sourced from PubChem (CID 54233879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).