(2S)-2-(3-bromopropyl)-2-methyloxirane

C6H11BrO — CID 102064585

IUPAC(2S)-2-(3-bromopropyl)-2-methyloxirane
SMILESC[C@]1(CCCBr)CO1
InChIInChI=1S/C6H11BrO/c1-6(5-8-6)3-2-4-7/h2-5H2,1H3/t6-/m0/s1
InChIKeyIDGUGTMXYKSUOJ-LURJTMIESA-N
MW179.06 g/mol
LogP1.95
Rot. Bonds3

About (2S)-2-(3-bromopropyl)-2-methyloxirane

(2S)-2-(3-bromopropyl)-2-methyloxirane (PubChem CID 102064585) has the molecular formula C6H11BrO and a molecular weight of 179.06 g/mol. Its IUPAC name is (2S)-2-(3-bromopropyl)-2-methyloxirane.

Molecular Properties

Compound Name(2S)-2-(3-bromopropyl)-2-methyloxirane
PubChem CID102064585
Molecular FormulaC6H11BrO
Molecular Weight179.06 g/mol
Exact Mass178.00
IUPAC Name(2S)-2-(3-bromopropyl)-2-methyloxirane
SMILESC[C@]1(CCCBr)CO1
InChIInChI=1S/C6H11BrO/c1-6(5-8-6)3-2-4-7/h2-5H2,1H3/t6-/m0/s1
InChIKeyIDGUGTMXYKSUOJ-LURJTMIESA-N
XLogP1.95
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.06
LogP ≤ 51.95
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-methyl-2-[10-(2-methyloxiran-2-yl)decyl]oxirane
CID 59339950
2-methyl-2-pentyloxirane
CID 559073
1-(3-bromopropyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane
CID 66696532
2-icosyl-2-methyloxirane
CID 87753382
2-methyl-2-nonadecyloxirane
CID 87754306
2-hexadecyl-2-methyloxirane
CID 87444144
2-(18-bromooctadecoxymethyl)-2-methyloxirane
CID 88708364
trimethoxy-[3-(2-methyloxiran-2-yl)propyl]silane
CID 141163701
(2R)-2-methyl-2-(4,8,12-trimethyltridecyl)oxirane
CID 11022381
2-methyl-2-oct-6-ynyloxirane
CID 85157065
2-methyl-2-nonadecyloxirane;phosphoric acid
CID 87754305
1-(4-bromobutyl)-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 19755719

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromopropyl)-2-methyloxirane?
The IUPAC name of (2S)-2-(3-bromopropyl)-2-methyloxirane (CID 102064585) is (2S)-2-(3-bromopropyl)-2-methyloxirane.
What is the SMILES notation for (2S)-2-(3-bromopropyl)-2-methyloxirane?
The canonical SMILES for (2S)-2-(3-bromopropyl)-2-methyloxirane is C[C@]1(CCCBr)CO1.
What is the InChIKey of (2S)-2-(3-bromopropyl)-2-methyloxirane?
The InChIKey is IDGUGTMXYKSUOJ-LURJTMIESA-N. The full InChI is InChI=1S/C6H11BrO/c1-6(5-8-6)3-2-4-7/h2-5H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-2-(3-bromopropyl)-2-methyloxirane?
(2S)-2-(3-bromopropyl)-2-methyloxirane has a molecular weight of 179.06 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromopropyl)-2-methyloxirane is sourced from PubChem (CID 102064585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).