(2S)-3-(bromomethyl)but-3-en-2-ol

C5H9BrO — CID 72946595

IUPAC(2S)-3-(bromomethyl)but-3-en-2-ol
SMILESC=C(CBr)[C@H](C)O
InChIInChI=1S/C5H9BrO/c1-4(3-6)5(2)7/h5,7H,1,3H2,2H3/t5-/m0/s1
InChIKeyDOAIDTIGLBTDQG-YFKPBYRVSA-N
MW165.03 g/mol
LogP1.32
Rot. Bonds2

About (2S)-3-(bromomethyl)but-3-en-2-ol

(2S)-3-(bromomethyl)but-3-en-2-ol (PubChem CID 72946595) has the molecular formula C5H9BrO and a molecular weight of 165.03 g/mol. Its IUPAC name is (2S)-3-(bromomethyl)but-3-en-2-ol.

Molecular Properties

Compound Name(2S)-3-(bromomethyl)but-3-en-2-ol
PubChem CID72946595
Molecular FormulaC5H9BrO
Molecular Weight165.03 g/mol
Exact Mass163.98
IUPAC Name(2S)-3-(bromomethyl)but-3-en-2-ol
SMILESC=C(CBr)[C@H](C)O
InChIInChI=1S/C5H9BrO/c1-4(3-6)5(2)7/h5,7H,1,3H2,2H3/t5-/m0/s1
InChIKeyDOAIDTIGLBTDQG-YFKPBYRVSA-N
XLogP1.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.03
LogP ≤ 51.32
H-Bond Donors ≤ 51
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)-3-(bromomethyl)but-3-en-2-ol?
The IUPAC name of (2S)-3-(bromomethyl)but-3-en-2-ol (CID 72946595) is (2S)-3-(bromomethyl)but-3-en-2-ol.
What is the SMILES notation for (2S)-3-(bromomethyl)but-3-en-2-ol?
The canonical SMILES for (2S)-3-(bromomethyl)but-3-en-2-ol is C=C(CBr)[C@H](C)O.
What is the InChIKey of (2S)-3-(bromomethyl)but-3-en-2-ol?
The InChIKey is DOAIDTIGLBTDQG-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H9BrO/c1-4(3-6)5(2)7/h5,7H,1,3H2,2H3/t5-/m0/s1.
What are the key properties of (2S)-3-(bromomethyl)but-3-en-2-ol?
(2S)-3-(bromomethyl)but-3-en-2-ol has a molecular weight of 165.03 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(bromomethyl)but-3-en-2-ol is sourced from PubChem (CID 72946595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).