(2S)-1-bromo-2-prop-2-enoxypropane

C6H11BrO — CID 10965103

IUPAC(2S)-1-bromo-2-prop-2-enoxypropane
SMILESC=CCO[C@@H](C)CBr
InChIInChI=1S/C6H11BrO/c1-3-4-8-6(2)5-7/h3,6H,1,4-5H2,2H3/t6-/m0/s1
InChIKeySIGHCXAIYHDISM-LURJTMIESA-N
MW179.06 g/mol
LogP1.97
Rot. Bonds4

About (2S)-1-bromo-2-prop-2-enoxypropane

(2S)-1-bromo-2-prop-2-enoxypropane (PubChem CID 10965103) has the molecular formula C6H11BrO and a molecular weight of 179.06 g/mol. Its IUPAC name is (2S)-1-bromo-2-prop-2-enoxypropane.

Molecular Properties

Compound Name(2S)-1-bromo-2-prop-2-enoxypropane
PubChem CID10965103
Molecular FormulaC6H11BrO
Molecular Weight179.06 g/mol
Exact Mass178.00
IUPAC Name(2S)-1-bromo-2-prop-2-enoxypropane
SMILESC=CCO[C@@H](C)CBr
InChIInChI=1S/C6H11BrO/c1-3-4-8-6(2)5-7/h3,6H,1,4-5H2,2H3/t6-/m0/s1
InChIKeySIGHCXAIYHDISM-LURJTMIESA-N
XLogP1.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.06
LogP ≤ 51.97
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-bromo-2-prop-2-enoxypropane?
The IUPAC name of (2S)-1-bromo-2-prop-2-enoxypropane (CID 10965103) is (2S)-1-bromo-2-prop-2-enoxypropane.
What is the SMILES notation for (2S)-1-bromo-2-prop-2-enoxypropane?
The canonical SMILES for (2S)-1-bromo-2-prop-2-enoxypropane is C=CCO[C@@H](C)CBr.
What is the InChIKey of (2S)-1-bromo-2-prop-2-enoxypropane?
The InChIKey is SIGHCXAIYHDISM-LURJTMIESA-N. The full InChI is InChI=1S/C6H11BrO/c1-3-4-8-6(2)5-7/h3,6H,1,4-5H2,2H3/t6-/m0/s1.
What are the key properties of (2S)-1-bromo-2-prop-2-enoxypropane?
(2S)-1-bromo-2-prop-2-enoxypropane has a molecular weight of 179.06 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-bromo-2-prop-2-enoxypropane is sourced from PubChem (CID 10965103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).