(2R,3S,6S)-2,3,6-trichlorocyclohexan-1-one

C6H7Cl3O — CID 131190784

IUPAC(2R,3S,6S)-2,3,6-trichlorocyclohexan-1-one
SMILESO=C1[C@@H](Cl)[C@@H](Cl)CC[C@@H]1Cl
InChIInChI=1S/C6H7Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h3-5H,1-2H2/t3-,4-,5-/m0/s1
InChIKeyTWLVKYXIVDYAND-YUPRTTJUSA-N
MW201.48 g/mol
LogP2.17
Rot. Bonds

About (2R,3S,6S)-2,3,6-trichlorocyclohexan-1-one

(2R,3S,6S)-2,3,6-trichlorocyclohexan-1-one (PubChem CID 131190784) has the molecular formula C6H7Cl3O and a molecular weight of 201.48 g/mol. Its IUPAC name is (2R,3S,6S)-2,3,6-trichlorocyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,6S)-2,3,6-trichlorocyclohexan-1-one
PubChem CID131190784
Molecular FormulaC6H7Cl3O
Molecular Weight201.48 g/mol
Exact Mass199.96
IUPAC Name(2R,3S,6S)-2,3,6-trichlorocyclohexan-1-one
SMILESO=C1[C@@H](Cl)[C@@H](Cl)CC[C@@H]1Cl
InChIInChI=1S/C6H7Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h3-5H,1-2H2/t3-,4-,5-/m0/s1
InChIKeyTWLVKYXIVDYAND-YUPRTTJUSA-N
XLogP2.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.48
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,3S,6S)-2,3,6-trichlorocyclohexan-1-one 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

trans-(2S,12S)-2,12-dichlorocyclododecan-1-one
CID 98133852
2,3-dichlorocyclopentan-1-one
CID 21455131
2-chlorocyclopropan-1-one
CID 18624464
(1R,8S,10R)-10-chlorobicyclo[6.2.0]decan-9-one
CID 134986855
10-chlorobicyclo[6.2.0]decan-9-one
CID 566640
trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one
CID 130863746
(2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one
CID 22489717
(1R,4R)-7-chlorobicyclo[2.2.1]heptane-2,3-dione
CID 98100771
4,8-dichloro-8-azabicyclo[3.2.1]octan-6-one
CID 14357432
(1S,5S,6R,7R)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one;(1S,5S,6R,7S)-7-chloro-5-methyl-2-azabicyclo[4.1.0]heptan-3-one
CID 159981105
6-chloro-1,4-diazepane-2,5-dione
CID 90844463
1-chloro-2-propan-2-ylcyclobutane
CID 174662999

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-2,3,6-trichlorocyclohexan-1-one?
The IUPAC name of (2R,3S,6S)-2,3,6-trichlorocyclohexan-1-one (CID 131190784) is (2R,3S,6S)-2,3,6-trichlorocyclohexan-1-one.
What is the SMILES notation for (2R,3S,6S)-2,3,6-trichlorocyclohexan-1-one?
The canonical SMILES for (2R,3S,6S)-2,3,6-trichlorocyclohexan-1-one is O=C1[C@@H](Cl)[C@@H](Cl)CC[C@@H]1Cl.
What is the InChIKey of (2R,3S,6S)-2,3,6-trichlorocyclohexan-1-one?
The InChIKey is TWLVKYXIVDYAND-YUPRTTJUSA-N. The full InChI is InChI=1S/C6H7Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h3-5H,1-2H2/t3-,4-,5-/m0/s1.
What are the key properties of (2R,3S,6S)-2,3,6-trichlorocyclohexan-1-one?
(2R,3S,6S)-2,3,6-trichlorocyclohexan-1-one has a molecular weight of 201.48 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-2,3,6-trichlorocyclohexan-1-one is sourced from PubChem (CID 131190784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).