(3S)-3-(chloromethyl)-2,2-dideuteriooxirane

C3H5ClO — CID 58532648

IUPAC(3S)-3-(chloromethyl)-2,2-dideuteriooxirane
SMILES[2H]C1([2H])O[C@@H]1CCl
InChIInChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1/i2D2
InChIKeyBRLQWZUYTZBJKN-BOLMPZKVSA-N
MW94.54 g/mol
LogP0.62
Rot. Bonds1

About (3S)-3-(chloromethyl)-2,2-dideuteriooxirane

(3S)-3-(chloromethyl)-2,2-dideuteriooxirane (PubChem CID 58532648) has the molecular formula C3H5ClO and a molecular weight of 94.54 g/mol. Its IUPAC name is (3S)-3-(chloromethyl)-2,2-dideuteriooxirane.

Molecular Properties

Compound Name(3S)-3-(chloromethyl)-2,2-dideuteriooxirane
PubChem CID58532648
Molecular FormulaC3H5ClO
Molecular Weight94.54 g/mol
Exact Mass94.02
IUPAC Name(3S)-3-(chloromethyl)-2,2-dideuteriooxirane
SMILES[2H]C1([2H])O[C@@H]1CCl
InChIInChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1/i2D2
InChIKeyBRLQWZUYTZBJKN-BOLMPZKVSA-N
XLogP0.62
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.54
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(chloromethyl)-2,2-dideuteriooxirane?
The IUPAC name of (3S)-3-(chloromethyl)-2,2-dideuteriooxirane (CID 58532648) is (3S)-3-(chloromethyl)-2,2-dideuteriooxirane.
What is the SMILES notation for (3S)-3-(chloromethyl)-2,2-dideuteriooxirane?
The canonical SMILES for (3S)-3-(chloromethyl)-2,2-dideuteriooxirane is [2H]C1([2H])O[C@@H]1CCl.
What is the InChIKey of (3S)-3-(chloromethyl)-2,2-dideuteriooxirane?
The InChIKey is BRLQWZUYTZBJKN-BOLMPZKVSA-N. The full InChI is InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1/i2D2.
What are the key properties of (3S)-3-(chloromethyl)-2,2-dideuteriooxirane?
(3S)-3-(chloromethyl)-2,2-dideuteriooxirane has a molecular weight of 94.54 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(chloromethyl)-2,2-dideuteriooxirane is sourced from PubChem (CID 58532648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).