2-(1-chlorobutyl)-3-(1-chloroethyl)oxirane

C8H14Cl2O — CID 163902351

IUPAC2-(1-chlorobutyl)-3-(1-chloroethyl)oxirane
SMILESCCCC(Cl)C1OC1C(C)Cl
InChIInChI=1S/C8H14Cl2O/c1-3-4-6(10)8-7(11-8)5(2)9/h5-8H,3-4H2,1-2H3
InChIKeyQKYMMOMTGZGNAF-UHFFFAOYSA-N
MW197.10 g/mol
LogP2.79
Rot. Bonds4

About 2-(1-chlorobutyl)-3-(1-chloroethyl)oxirane

2-(1-chlorobutyl)-3-(1-chloroethyl)oxirane (PubChem CID 163902351) has the molecular formula C8H14Cl2O and a molecular weight of 197.10 g/mol. Its IUPAC name is 2-(1-chlorobutyl)-3-(1-chloroethyl)oxirane.

Molecular Properties

Compound Name2-(1-chlorobutyl)-3-(1-chloroethyl)oxirane
PubChem CID163902351
Molecular FormulaC8H14Cl2O
Molecular Weight197.10 g/mol
Exact Mass196.04
IUPAC Name2-(1-chlorobutyl)-3-(1-chloroethyl)oxirane
SMILESCCCC(Cl)C1OC1C(C)Cl
InChIInChI=1S/C8H14Cl2O/c1-3-4-6(10)8-7(11-8)5(2)9/h5-8H,3-4H2,1-2H3
InChIKeyQKYMMOMTGZGNAF-UHFFFAOYSA-N
XLogP2.79
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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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Related Compounds

2-(1-chloroethyl)-3-(1-chlorohexyl)oxirane
CID 154136068
1-[3-(1-chloroethyl)oxiran-2-yl]-N-methylmethanamine
CID 138573006
2-hexan-2-yl-3-nonan-5-yloxirane
CID 123413596
2-ethyl-3-propan-2-yloxirane
CID 22934413
2,5-dichlorooctane
CID 56987607
4-chloro-3-methylheptane
CID 54215050
(4R)-4-(1-chlorobutyl)-1,3-oxazolidin-2-one
CID 101398831
2-methylpentane
CID 7892
4-methylheptane
CID 91413347
4-methylheptane
CID 11512
pentan-2-ylsulfanium chloride
CID 172855201
1-[(2S,3S)-3-propyloxiran-2-yl]ethanol
CID 130905910

Frequently Asked Questions

What is the IUPAC name of 2-(1-chlorobutyl)-3-(1-chloroethyl)oxirane?
The IUPAC name of 2-(1-chlorobutyl)-3-(1-chloroethyl)oxirane (CID 163902351) is 2-(1-chlorobutyl)-3-(1-chloroethyl)oxirane.
What is the SMILES notation for 2-(1-chlorobutyl)-3-(1-chloroethyl)oxirane?
The canonical SMILES for 2-(1-chlorobutyl)-3-(1-chloroethyl)oxirane is CCCC(Cl)C1OC1C(C)Cl.
What is the InChIKey of 2-(1-chlorobutyl)-3-(1-chloroethyl)oxirane?
The InChIKey is QKYMMOMTGZGNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl2O/c1-3-4-6(10)8-7(11-8)5(2)9/h5-8H,3-4H2,1-2H3.
What are the key properties of 2-(1-chlorobutyl)-3-(1-chloroethyl)oxirane?
2-(1-chlorobutyl)-3-(1-chloroethyl)oxirane has a molecular weight of 197.10 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chlorobutyl)-3-(1-chloroethyl)oxirane is sourced from PubChem (CID 163902351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).