(2S)-2-(bromomethyl)butan-1-ol

C5H11BrO — CID 142696213

IUPAC(2S)-2-(bromomethyl)butan-1-ol
SMILESCC[C@@H](CO)CBr
InChIInChI=1S/C5H11BrO/c1-2-5(3-6)4-7/h5,7H,2-4H2,1H3/t5-/m1/s1
InChIKeyHMLORDIXMMXBKN-RXMQYKEDSA-N
MW167.05 g/mol
LogP1.40
Rot. Bonds3

About (2S)-2-(bromomethyl)butan-1-ol

(2S)-2-(bromomethyl)butan-1-ol (PubChem CID 142696213) has the molecular formula C5H11BrO and a molecular weight of 167.05 g/mol. Its IUPAC name is (2S)-2-(bromomethyl)butan-1-ol.

Molecular Properties

Compound Name(2S)-2-(bromomethyl)butan-1-ol
PubChem CID142696213
Molecular FormulaC5H11BrO
Molecular Weight167.05 g/mol
Exact Mass166.00
IUPAC Name(2S)-2-(bromomethyl)butan-1-ol
SMILESCC[C@@H](CO)CBr
InChIInChI=1S/C5H11BrO/c1-2-5(3-6)4-7/h5,7H,2-4H2,1H3/t5-/m1/s1
InChIKeyHMLORDIXMMXBKN-RXMQYKEDSA-N
XLogP1.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.05
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(bromomethyl)butan-1-ol?
The IUPAC name of (2S)-2-(bromomethyl)butan-1-ol (CID 142696213) is (2S)-2-(bromomethyl)butan-1-ol.
What is the SMILES notation for (2S)-2-(bromomethyl)butan-1-ol?
The canonical SMILES for (2S)-2-(bromomethyl)butan-1-ol is CC[C@@H](CO)CBr.
What is the InChIKey of (2S)-2-(bromomethyl)butan-1-ol?
The InChIKey is HMLORDIXMMXBKN-RXMQYKEDSA-N. The full InChI is InChI=1S/C5H11BrO/c1-2-5(3-6)4-7/h5,7H,2-4H2,1H3/t5-/m1/s1.
What are the key properties of (2S)-2-(bromomethyl)butan-1-ol?
(2S)-2-(bromomethyl)butan-1-ol has a molecular weight of 167.05 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(bromomethyl)butan-1-ol is sourced from PubChem (CID 142696213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).