2,3-bis(3-chloropropyl)oxirane

C8H14Cl2O — CID 21447518

IUPAC2,3-bis(3-chloropropyl)oxirane
SMILESClCCCC1OC1CCCCl
InChIInChI=1S/C8H14Cl2O/c9-5-1-3-7-8(11-7)4-2-6-10/h7-8H,1-6H2
InChIKeySZEYSBLTWWHYAK-UHFFFAOYSA-N
MW197.10 g/mol
LogP2.79
Rot. Bonds6

About 2,3-bis(3-chloropropyl)oxirane

2,3-bis(3-chloropropyl)oxirane (PubChem CID 21447518) has the molecular formula C8H14Cl2O and a molecular weight of 197.10 g/mol. Its IUPAC name is 2,3-bis(3-chloropropyl)oxirane.

Molecular Properties

Compound Name2,3-bis(3-chloropropyl)oxirane
PubChem CID21447518
Molecular FormulaC8H14Cl2O
Molecular Weight197.10 g/mol
Exact Mass196.04
IUPAC Name2,3-bis(3-chloropropyl)oxirane
SMILESClCCCC1OC1CCCCl
InChIInChI=1S/C8H14Cl2O/c9-5-1-3-7-8(11-7)4-2-6-10/h7-8H,1-6H2
InChIKeySZEYSBLTWWHYAK-UHFFFAOYSA-N
XLogP2.79
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.10
LogP ≤ 52.79
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 2,3-bis(3-chloropropyl)oxirane?
The IUPAC name of 2,3-bis(3-chloropropyl)oxirane (CID 21447518) is 2,3-bis(3-chloropropyl)oxirane.
What is the SMILES notation for 2,3-bis(3-chloropropyl)oxirane?
The canonical SMILES for 2,3-bis(3-chloropropyl)oxirane is ClCCCC1OC1CCCCl.
What is the InChIKey of 2,3-bis(3-chloropropyl)oxirane?
The InChIKey is SZEYSBLTWWHYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl2O/c9-5-1-3-7-8(11-7)4-2-6-10/h7-8H,1-6H2.
What are the key properties of 2,3-bis(3-chloropropyl)oxirane?
2,3-bis(3-chloropropyl)oxirane has a molecular weight of 197.10 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3-chloropropyl)oxirane is sourced from PubChem (CID 21447518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).