(2S,3R)-2-(bromomethyl)-3-pentyloxirane

C8H15BrO — CID 102212673

IUPAC(2S,3R)-2-(bromomethyl)-3-pentyloxirane
SMILESCCCCC[C@H]1O[C@@H]1CBr
InChIInChI=1S/C8H15BrO/c1-2-3-4-5-7-8(6-9)10-7/h7-8H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyXDRWGNKNJXLWKC-HTQZYQBOSA-N
MW207.11 g/mol
LogP2.73
Rot. Bonds5

About (2S,3R)-2-(bromomethyl)-3-pentyloxirane

(2S,3R)-2-(bromomethyl)-3-pentyloxirane (PubChem CID 102212673) has the molecular formula C8H15BrO and a molecular weight of 207.11 g/mol. Its IUPAC name is (2S,3R)-2-(bromomethyl)-3-pentyloxirane.

Molecular Properties

Compound Name(2S,3R)-2-(bromomethyl)-3-pentyloxirane
PubChem CID102212673
Molecular FormulaC8H15BrO
Molecular Weight207.11 g/mol
Exact Mass206.03
IUPAC Name(2S,3R)-2-(bromomethyl)-3-pentyloxirane
SMILESCCCCC[C@H]1O[C@@H]1CBr
InChIInChI=1S/C8H15BrO/c1-2-3-4-5-7-8(6-9)10-7/h7-8H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyXDRWGNKNJXLWKC-HTQZYQBOSA-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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Related Compounds

(2S,3S)-2,3-dioctyloxirane
CID 71399050
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526
2-heptyl-3-octyloxirane
CID 57269313
2-butyl-3-undecyloxirane
CID 88518775
(2S,3R)-2-(bromomethyl)-3-propyloxirane
CID 11073978
2-ethyl-3-henicosyloxirane
CID 20501424
2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol
CID 102157766
[(2R,3S)-3-pentyloxiran-2-yl]methanol
CID 11344086
3-(3-pentyloxiran-2-yl)propan-1-ol
CID 18506419
4-[(2S,3R)-3-decyloxiran-2-yl]butan-1-ol
CID 170849392
9-(3-heptyloxiran-2-yl)nonan-1-ol
CID 102117929

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(bromomethyl)-3-pentyloxirane?
The IUPAC name of (2S,3R)-2-(bromomethyl)-3-pentyloxirane (CID 102212673) is (2S,3R)-2-(bromomethyl)-3-pentyloxirane.
What is the SMILES notation for (2S,3R)-2-(bromomethyl)-3-pentyloxirane?
The canonical SMILES for (2S,3R)-2-(bromomethyl)-3-pentyloxirane is CCCCC[C@H]1O[C@@H]1CBr.
What is the InChIKey of (2S,3R)-2-(bromomethyl)-3-pentyloxirane?
The InChIKey is XDRWGNKNJXLWKC-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H15BrO/c1-2-3-4-5-7-8(6-9)10-7/h7-8H,2-6H2,1H3/t7-,8-/m1/s1.
What are the key properties of (2S,3R)-2-(bromomethyl)-3-pentyloxirane?
(2S,3R)-2-(bromomethyl)-3-pentyloxirane 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,3R)-2-(bromomethyl)-3-pentyloxirane is sourced from PubChem (CID 102212673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).