(2R,3S)-4-bromo-2-methylbutane-1,3-diol

C5H11BrO2 — CID 132937045

IUPAC(2R,3S)-4-bromo-2-methylbutane-1,3-diol
SMILESC[C@H](CO)[C@H](O)CBr
InChIInChI=1S/C5H11BrO2/c1-4(3-7)5(8)2-6/h4-5,7-8H,2-3H2,1H3/t4-,5-/m1/s1
InChIKeyLDWMGWAXLAKLDV-RFZPGFLSSA-N
MW183.04 g/mol
LogP0.37
Rot. Bonds3

About (2R,3S)-4-bromo-2-methylbutane-1,3-diol

(2R,3S)-4-bromo-2-methylbutane-1,3-diol (PubChem CID 132937045) has the molecular formula C5H11BrO2 and a molecular weight of 183.04 g/mol. Its IUPAC name is (2R,3S)-4-bromo-2-methylbutane-1,3-diol.

Molecular Properties

Compound Name(2R,3S)-4-bromo-2-methylbutane-1,3-diol
PubChem CID132937045
Molecular FormulaC5H11BrO2
Molecular Weight183.04 g/mol
Exact Mass181.99
IUPAC Name(2R,3S)-4-bromo-2-methylbutane-1,3-diol
SMILESC[C@H](CO)[C@H](O)CBr
InChIInChI=1S/C5H11BrO2/c1-4(3-7)5(8)2-6/h4-5,7-8H,2-3H2,1H3/t4-,5-/m1/s1
InChIKeyLDWMGWAXLAKLDV-RFZPGFLSSA-N
XLogP0.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.04
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-methylbutane-1,2,4-triol
CID 10877097
butane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol
CID 159826635
(2R)-2-methylhex-5-ene-1,3-diol
CID 130652300
3,4-dimethylpentane-1,2,5-triol
CID 91805402
(2S,3R,4S)-5-bromopentane-1,2,3,4-tetrol
CID 101009781
1-bromopropan-2-ol
CID 29740
(2R,3S)-2-methyl-4-phosphanyloxybutane-1,3-diol
CID 89333114
4-bromo-2-iodobutane-1,3-diol
CID 57064895
(2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol
CID 88965290
1-bromopropan-2-ol;hydrochloride
CID 174841035
(2R,4S,5S)-1,6-dibromohexane-2,3,4,5-tetrol
CID 6713087
2,3-dimethylhexane-1,4-diol
CID 57128275

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-bromo-2-methylbutane-1,3-diol?
The IUPAC name of (2R,3S)-4-bromo-2-methylbutane-1,3-diol (CID 132937045) is (2R,3S)-4-bromo-2-methylbutane-1,3-diol.
What is the SMILES notation for (2R,3S)-4-bromo-2-methylbutane-1,3-diol?
The canonical SMILES for (2R,3S)-4-bromo-2-methylbutane-1,3-diol is C[C@H](CO)[C@H](O)CBr.
What is the InChIKey of (2R,3S)-4-bromo-2-methylbutane-1,3-diol?
The InChIKey is LDWMGWAXLAKLDV-RFZPGFLSSA-N. The full InChI is InChI=1S/C5H11BrO2/c1-4(3-7)5(8)2-6/h4-5,7-8H,2-3H2,1H3/t4-,5-/m1/s1.
What are the key properties of (2R,3S)-4-bromo-2-methylbutane-1,3-diol?
(2R,3S)-4-bromo-2-methylbutane-1,3-diol has a molecular weight of 183.04 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-bromo-2-methylbutane-1,3-diol is sourced from PubChem (CID 132937045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).