(2S)-2-bromo-3,3-dimethylbutan-1-ol

C6H13BrO — CID 71413615

IUPAC(2S)-2-bromo-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)[C@H](Br)CO
InChIInChI=1S/C6H13BrO/c1-6(2,3)5(7)4-8/h5,8H,4H2,1-3H3/t5-/m1/s1
InChIKeyGNAVDOXZEVCWKK-RXMQYKEDSA-N
MW181.07 g/mol
LogP1.79
Rot. Bonds1

About (2S)-2-bromo-3,3-dimethylbutan-1-ol

(2S)-2-bromo-3,3-dimethylbutan-1-ol (PubChem CID 71413615) has the molecular formula C6H13BrO and a molecular weight of 181.07 g/mol. Its IUPAC name is (2S)-2-bromo-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-bromo-3,3-dimethylbutan-1-ol
PubChem CID71413615
Molecular FormulaC6H13BrO
Molecular Weight181.07 g/mol
Exact Mass180.01
IUPAC Name(2S)-2-bromo-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)[C@H](Br)CO
InChIInChI=1S/C6H13BrO/c1-6(2,3)5(7)4-8/h5,8H,4H2,1-3H3/t5-/m1/s1
InChIKeyGNAVDOXZEVCWKK-RXMQYKEDSA-N
XLogP1.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Bromobutan-1-ol
CID 13398829
3-Bromo-2,2-dimethyl-1-propanol
CID 142501
1-Bromo-3,3-dimethyl-2-butanol
CID 9920537
3-Bromobutan-1-ol
CID 14726789
4-Bromo-3,3-dimethylbutan-1-ol
CID 20292026
2-Bromo-3-fluoro-3-methylbutan-1-ol
CID 14950752
(2S)-2-bromo-3-methylbutan-1-ol
CID 11586351
1-Bromo-2-methylbutanol
CID 20153526
2-(Bromomethyl)-2-ethylpropane-1,3-diol
CID 279499
4-Bromo-2-methylbutan-1-ol
CID 11095007
(R)-4-bromo-3-methylbutan-1-ol
CID 14680532
2-Bromo-3,3-dimethyl-1-butanol
CID 58223261

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-3,3-dimethylbutan-1-ol?
The IUPAC name of (2S)-2-bromo-3,3-dimethylbutan-1-ol (CID 71413615) is (2S)-2-bromo-3,3-dimethylbutan-1-ol.
What is the SMILES notation for (2S)-2-bromo-3,3-dimethylbutan-1-ol?
The canonical SMILES for (2S)-2-bromo-3,3-dimethylbutan-1-ol is CC(C)(C)[C@H](Br)CO.
What is the InChIKey of (2S)-2-bromo-3,3-dimethylbutan-1-ol?
The InChIKey is GNAVDOXZEVCWKK-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H13BrO/c1-6(2,3)5(7)4-8/h5,8H,4H2,1-3H3/t5-/m1/s1.
What are the key properties of (2S)-2-bromo-3,3-dimethylbutan-1-ol?
(2S)-2-bromo-3,3-dimethylbutan-1-ol has a molecular weight of 181.07 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 71413615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).