(2S)-2-(4-bromobutyl)-3-ethyloxirane

C8H15BrO — CID 160957333

IUPAC(2S)-2-(4-bromobutyl)-3-ethyloxirane
SMILESCCC1O[C@H]1CCCCBr
InChIInChI=1S/C8H15BrO/c1-2-7-8(10-7)5-3-4-6-9/h7-8H,2-6H2,1H3/t7?,8-/m0/s1
InChIKeyWWPMEIYGZMSEKS-MQWKRIRWSA-N
MW207.11 g/mol
LogP2.73
Rot. Bonds5

About (2S)-2-(4-bromobutyl)-3-ethyloxirane

(2S)-2-(4-bromobutyl)-3-ethyloxirane (PubChem CID 160957333) has the molecular formula C8H15BrO and a molecular weight of 207.11 g/mol. Its IUPAC name is (2S)-2-(4-bromobutyl)-3-ethyloxirane.

Molecular Properties

Compound Name(2S)-2-(4-bromobutyl)-3-ethyloxirane
PubChem CID160957333
Molecular FormulaC8H15BrO
Molecular Weight207.11 g/mol
Exact Mass206.03
IUPAC Name(2S)-2-(4-bromobutyl)-3-ethyloxirane
SMILESCCC1O[C@H]1CCCCBr
InChIInChI=1S/C8H15BrO/c1-2-7-8(10-7)5-3-4-6-9/h7-8H,2-6H2,1H3/t7?,8-/m0/s1
InChIKeyWWPMEIYGZMSEKS-MQWKRIRWSA-N
XLogP2.73
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.11
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2S)-2-(4-bromobutyl)-3-ethyloxirane?
The IUPAC name of (2S)-2-(4-bromobutyl)-3-ethyloxirane (CID 160957333) is (2S)-2-(4-bromobutyl)-3-ethyloxirane.
What is the SMILES notation for (2S)-2-(4-bromobutyl)-3-ethyloxirane?
The canonical SMILES for (2S)-2-(4-bromobutyl)-3-ethyloxirane is CCC1O[C@H]1CCCCBr.
What is the InChIKey of (2S)-2-(4-bromobutyl)-3-ethyloxirane?
The InChIKey is WWPMEIYGZMSEKS-MQWKRIRWSA-N. The full InChI is InChI=1S/C8H15BrO/c1-2-7-8(10-7)5-3-4-6-9/h7-8H,2-6H2,1H3/t7?,8-/m0/s1.
What are the key properties of (2S)-2-(4-bromobutyl)-3-ethyloxirane?
(2S)-2-(4-bromobutyl)-3-ethyloxirane has a molecular weight of 207.11 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromobutyl)-3-ethyloxirane is sourced from PubChem (CID 160957333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).