(2S,3R)-2-bromo-3-methylpentan-3-ol

C6H13BrO — CID 130698764

IUPAC(2S,3R)-2-bromo-3-methylpentan-3-ol
SMILESCC[C@@](C)(O)[C@H](C)Br
InChIInChI=1S/C6H13BrO/c1-4-6(3,8)5(2)7/h5,8H,4H2,1-3H3/t5-,6+/m0/s1
InChIKeyWZIFIKBRGXAGSB-NTSWFWBYSA-N
MW181.07 g/mol
LogP1.93
Rot. Bonds2

About (2S,3R)-2-bromo-3-methylpentan-3-ol

(2S,3R)-2-bromo-3-methylpentan-3-ol (PubChem CID 130698764) has the molecular formula C6H13BrO and a molecular weight of 181.07 g/mol. Its IUPAC name is (2S,3R)-2-bromo-3-methylpentan-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-bromo-3-methylpentan-3-ol
PubChem CID130698764
Molecular FormulaC6H13BrO
Molecular Weight181.07 g/mol
Exact Mass180.01
IUPAC Name(2S,3R)-2-bromo-3-methylpentan-3-ol
SMILESCC[C@@](C)(O)[C@H](C)Br
InChIInChI=1S/C6H13BrO/c1-4-6(3,8)5(2)7/h5,8H,4H2,1-3H3/t5-,6+/m0/s1
InChIKeyWZIFIKBRGXAGSB-NTSWFWBYSA-N
XLogP1.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 51.93
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

(2S,3R)-2,3-dimethylpentane-1,3-diol
CID 15314348
2,3-dibromo-3-methylpentane
CID 54096666
3,4-dimethylnonane-3,7-diol
CID 175238278
3,4,6,7,7-pentamethyl-5-methylideneoctan-3-ol
CID 86019089
(2S,3R)-3-hydroxy-N,N,2,3-tetramethylpentanamide
CID 15642435
2-methylbutan-2-ol;3-methylbutan-2-ol
CID 87324664
(4R)-4-methoxy-3-methylhexan-3-ol
CID 156880648
methyl 3-hydroxy-3-methyl-2-propan-2-ylpentanoate
CID 62395625
3,4-dimethylnonane-3,5-diol
CID 57165420
3-ethyl-2,4-dimethylpentane-2,3-diol
CID 23384901
2-methylpentane-3,3-diol
CID 87103548
2-methyl-1-(4-propan-2-ylphenyl)butane-1,2-diol
CID 103448542

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-bromo-3-methylpentan-3-ol?
The IUPAC name of (2S,3R)-2-bromo-3-methylpentan-3-ol (CID 130698764) is (2S,3R)-2-bromo-3-methylpentan-3-ol.
What is the SMILES notation for (2S,3R)-2-bromo-3-methylpentan-3-ol?
The canonical SMILES for (2S,3R)-2-bromo-3-methylpentan-3-ol is CC[C@@](C)(O)[C@H](C)Br.
What is the InChIKey of (2S,3R)-2-bromo-3-methylpentan-3-ol?
The InChIKey is WZIFIKBRGXAGSB-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H13BrO/c1-4-6(3,8)5(2)7/h5,8H,4H2,1-3H3/t5-,6+/m0/s1.
What are the key properties of (2S,3R)-2-bromo-3-methylpentan-3-ol?
(2S,3R)-2-bromo-3-methylpentan-3-ol has a molecular weight of 181.07 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-bromo-3-methylpentan-3-ol is sourced from PubChem (CID 130698764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).