1,2-dichloro-1-deuterioethane

C2H4Cl2 — CID 20649586

IUPAC1,2-dichloro-1-deuterioethane
SMILES[2H]C(Cl)CCl
InChIInChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2/i1D
InChIKeyWSLDOOZREJYCGB-MICDWDOJSA-N
MW99.97 g/mol
LogP1.46
Rot. Bonds1

About 1,2-dichloro-1-deuterioethane

1,2-dichloro-1-deuterioethane (PubChem CID 20649586) has the molecular formula C2H4Cl2 and a molecular weight of 99.97 g/mol. Its IUPAC name is 1,2-dichloro-1-deuterioethane.

Molecular Properties

Compound Name1,2-dichloro-1-deuterioethane
PubChem CID20649586
Molecular FormulaC2H4Cl2
Molecular Weight99.97 g/mol
Exact Mass98.98
IUPAC Name1,2-dichloro-1-deuterioethane
SMILES[2H]C(Cl)CCl
InChIInChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2/i1D
InChIKeyWSLDOOZREJYCGB-MICDWDOJSA-N
XLogP1.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.97
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-1-deuterioethane?
The IUPAC name of 1,2-dichloro-1-deuterioethane (CID 20649586) is 1,2-dichloro-1-deuterioethane.
What is the SMILES notation for 1,2-dichloro-1-deuterioethane?
The canonical SMILES for 1,2-dichloro-1-deuterioethane is [2H]C(Cl)CCl.
What is the InChIKey of 1,2-dichloro-1-deuterioethane?
The InChIKey is WSLDOOZREJYCGB-MICDWDOJSA-N. The full InChI is InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2/i1D.
What are the key properties of 1,2-dichloro-1-deuterioethane?
1,2-dichloro-1-deuterioethane has a molecular weight of 99.97 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-1-deuterioethane is sourced from PubChem (CID 20649586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).