(2S)-2-(trichloromethyl)-2,3-dihydropyran-6-one

C6H5Cl3O2 — CID 131850601

IUPAC(2S)-2-(trichloromethyl)-2,3-dihydropyran-6-one
SMILESO=C1C=CC[C@@H](C(Cl)(Cl)Cl)O1
InChIInChI=1S/C6H5Cl3O2/c7-6(8,9)4-2-1-3-5(10)11-4/h1,3-4H,2H2/t4-/m0/s1
InChIKeyGWSWSPGRCSODTN-BYPYZUCNSA-N
MW215.46 g/mol
LogP2.23
Rot. Bonds

About (2S)-2-(trichloromethyl)-2,3-dihydropyran-6-one

(2S)-2-(trichloromethyl)-2,3-dihydropyran-6-one (PubChem CID 131850601) has the molecular formula C6H5Cl3O2 and a molecular weight of 215.46 g/mol. Its IUPAC name is (2S)-2-(trichloromethyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-(trichloromethyl)-2,3-dihydropyran-6-one
PubChem CID131850601
Molecular FormulaC6H5Cl3O2
Molecular Weight215.46 g/mol
Exact Mass213.94
IUPAC Name(2S)-2-(trichloromethyl)-2,3-dihydropyran-6-one
SMILESO=C1C=CC[C@@H](C(Cl)(Cl)Cl)O1
InChIInChI=1S/C6H5Cl3O2/c7-6(8,9)4-2-1-3-5(10)11-4/h1,3-4H,2H2/t4-/m0/s1
InChIKeyGWSWSPGRCSODTN-BYPYZUCNSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.46
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(S)-6-Chloromethyl-5,6-dihydro-pyran-2-one
CID 11355554
2(5H)-Furanone, 3,4-dichloro-5-(2-propenyl)-
CID 10104059
5-Methyl-2-(trichloromethyl)-2,3-dihydropyran-6-one
CID 24879848
2-(Chloromethyl)-2,3-dihydropyran-6-one
CID 20619126
(2S,3R)-2-[(E)-but-1-enyl]-3-chloro-2,3-dihydropyran-6-one
CID 10943204
(2R,3S)-2-[(E)-but-1-enyl]-3-chloro-2,3-dihydropyran-6-one
CID 11030541
(2R)-2-(chloromethyl)-2,3-dihydropyran-6-one
CID 11228874

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(trichloromethyl)-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-(trichloromethyl)-2,3-dihydropyran-6-one (CID 131850601) is (2S)-2-(trichloromethyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-(trichloromethyl)-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-(trichloromethyl)-2,3-dihydropyran-6-one is O=C1C=CC[C@@H](C(Cl)(Cl)Cl)O1.
What is the InChIKey of (2S)-2-(trichloromethyl)-2,3-dihydropyran-6-one?
The InChIKey is GWSWSPGRCSODTN-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H5Cl3O2/c7-6(8,9)4-2-1-3-5(10)11-4/h1,3-4H,2H2/t4-/m0/s1.
What are the key properties of (2S)-2-(trichloromethyl)-2,3-dihydropyran-6-one?
(2S)-2-(trichloromethyl)-2,3-dihydropyran-6-one has a molecular weight of 215.46 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(trichloromethyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 131850601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).