(2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane

C10H17BrO — CID 121298365

IUPAC(2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
SMILESCC(C)=CCC[C@]1(C)OC1CBr
InChIInChI=1S/C10H17BrO/c1-8(2)5-4-6-10(3)9(7-11)12-10/h5,9H,4,6-7H2,1-3H3/t9?,10-/m0/s1
InChIKeyYBLCNHAYWVYVPC-AXDSSHIGSA-N
MW233.15 g/mol
LogP3.29
Rot. Bonds4

About (2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane

(2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane (PubChem CID 121298365) has the molecular formula C10H17BrO and a molecular weight of 233.15 g/mol. Its IUPAC name is (2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane.

Molecular Properties

Compound Name(2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
PubChem CID121298365
Molecular FormulaC10H17BrO
Molecular Weight233.15 g/mol
Exact Mass232.05
IUPAC Name(2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
SMILESCC(C)=CCC[C@]1(C)OC1CBr
InChIInChI=1S/C10H17BrO/c1-8(2)5-4-6-10(3)9(7-11)12-10/h5,9H,4,6-7H2,1-3H3/t9?,10-/m0/s1
InChIKeyYBLCNHAYWVYVPC-AXDSSHIGSA-N
XLogP3.29
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 101259052
(2R,3S)-3-(iodomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 11425969
[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
CID 12624048
2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane
CID 14018531
tert-butyl-dimethyl-[[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methoxy]silane
CID 14494226
4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
CID 175675030
(E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol
CID 101054072
(2R,3S)-3-[(Z)-but-1-enyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 53350122
(E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol
CID 162904615
1-bromo-3-methylbut-2-ene;3-(bromomethyl)-2,2-dimethyloxirane;dichloromethane
CID 159953844
3-(bromomethyl)-2-ethyl-2-methyloxirane
CID 123341978
3-[(4-cyclopropylphenoxy)methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 21403436

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane?
The IUPAC name of (2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane (CID 121298365) is (2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane.
What is the SMILES notation for (2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane?
The canonical SMILES for (2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane is CC(C)=CCC[C@]1(C)OC1CBr.
What is the InChIKey of (2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane?
The InChIKey is YBLCNHAYWVYVPC-AXDSSHIGSA-N. The full InChI is InChI=1S/C10H17BrO/c1-8(2)5-4-6-10(3)9(7-11)12-10/h5,9H,4,6-7H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of (2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane?
(2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane has a molecular weight of 233.15 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane is sourced from PubChem (CID 121298365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).