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

C6H11BrO — CID 11073978

IUPAC(2S,3R)-2-(bromomethyl)-3-propyloxirane
SMILESCCC[C@H]1O[C@@H]1CBr
InChIInChI=1S/C6H11BrO/c1-2-3-5-6(4-7)8-5/h5-6H,2-4H2,1H3/t5-,6-/m1/s1
InChIKeyNYMWSPZUQNIGDC-PHDIDXHHSA-N
MW179.06 g/mol
LogP1.95
Rot. Bonds3

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

(2S,3R)-2-(bromomethyl)-3-propyloxirane (PubChem CID 11073978) has the molecular formula C6H11BrO and a molecular weight of 179.06 g/mol. Its IUPAC name is (2S,3R)-2-(bromomethyl)-3-propyloxirane.

Molecular Properties

Compound Name(2S,3R)-2-(bromomethyl)-3-propyloxirane
PubChem CID11073978
Molecular FormulaC6H11BrO
Molecular Weight179.06 g/mol
Exact Mass178.00
IUPAC Name(2S,3R)-2-(bromomethyl)-3-propyloxirane
SMILESCCC[C@H]1O[C@@H]1CBr
InChIInChI=1S/C6H11BrO/c1-2-3-5-6(4-7)8-5/h5-6H,2-4H2,1H3/t5-,6-/m1/s1
InChIKeyNYMWSPZUQNIGDC-PHDIDXHHSA-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-(3-Bromopropyl)oxirane
CID 12462547
2-(4-Bromobutyl)oxirane
CID 12749918
Hexane, 1-bromo-2-methoxy
CID 524002
2-(Bromomethyl)-3-ethyloxirane
CID 22052895
1-Bromo-2-ethoxypentane
CID 59859139
rac-(2R,5R)-2-(bromomethyl)-5-methyloxolane
CID 146155289
7-Bromo-3,4-epoxyheptane
CID 15654075
2-(Bromomethyl)-5-methyloxolane
CID 13806296
2-(2-Bromoethyl)-3-methyl-oxirane
CID 558912
2-(Bromomethyl)-3-propyloxirane
CID 21195367
Hexane, 3-bromo-2-methoxy, erythro
CID 6430982
Hexane, 3-bromo-2-methoxy, threo
CID 6430983

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(bromomethyl)-3-propyloxirane?
The IUPAC name of (2S,3R)-2-(bromomethyl)-3-propyloxirane (CID 11073978) is (2S,3R)-2-(bromomethyl)-3-propyloxirane.
What is the SMILES notation for (2S,3R)-2-(bromomethyl)-3-propyloxirane?
The canonical SMILES for (2S,3R)-2-(bromomethyl)-3-propyloxirane is CCC[C@H]1O[C@@H]1CBr.
What is the InChIKey of (2S,3R)-2-(bromomethyl)-3-propyloxirane?
The InChIKey is NYMWSPZUQNIGDC-PHDIDXHHSA-N. The full InChI is InChI=1S/C6H11BrO/c1-2-3-5-6(4-7)8-5/h5-6H,2-4H2,1H3/t5-,6-/m1/s1.
What are the key properties of (2S,3R)-2-(bromomethyl)-3-propyloxirane?
(2S,3R)-2-(bromomethyl)-3-propyloxirane 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,3R)-2-(bromomethyl)-3-propyloxirane is sourced from PubChem (CID 11073978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).