(2S,3S,4R)-4-bromopentane-2,3-diol

C5H11BrO2 — CID 10352337

IUPAC(2S,3S,4R)-4-bromopentane-2,3-diol
SMILESC[C@H](O)[C@H](O)[C@@H](C)Br
InChIInChI=1S/C5H11BrO2/c1-3(6)5(8)4(2)7/h3-5,7-8H,1-2H3/t3-,4+,5-/m1/s1
InChIKeyBCYDWAJNAAEGPU-MROZADKFSA-N
MW183.04 g/mol
LogP0.51
Rot. Bonds2

About (2S,3S,4R)-4-bromopentane-2,3-diol

(2S,3S,4R)-4-bromopentane-2,3-diol (PubChem CID 10352337) has the molecular formula C5H11BrO2 and a molecular weight of 183.04 g/mol. Its IUPAC name is (2S,3S,4R)-4-bromopentane-2,3-diol.

Molecular Properties

Compound Name(2S,3S,4R)-4-bromopentane-2,3-diol
PubChem CID10352337
Molecular FormulaC5H11BrO2
Molecular Weight183.04 g/mol
Exact Mass181.99
IUPAC Name(2S,3S,4R)-4-bromopentane-2,3-diol
SMILESC[C@H](O)[C@H](O)[C@@H](C)Br
InChIInChI=1S/C5H11BrO2/c1-3(6)5(8)4(2)7/h3-5,7-8H,1-2H3/t3-,4+,5-/m1/s1
InChIKeyBCYDWAJNAAEGPU-MROZADKFSA-N
XLogP0.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.04
LogP ≤ 50.51
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

5-Bromopentan-2-ol
CID 11041090
1-Bromopentan-2-ol
CID 13016769
4-Bromobutane-1,2-diol
CID 270812
3-Bromo-2-pentanol
CID 542249
(2S,3R)-2-bromopentan-3-ol
CID 14935811
rel-(2R,3S,4R)-4-bromoheptane-2,3-diol
CID 641242
1-Aminooxy-1-bromobutan-2-ol
CID 91120919
5-Bromopentane-1,2-diol
CID 21305690
1,2,5,6-Tetrabromohexane-3,4-diol
CID 315702
Threo-2-bromo-3-pentanol
CID 547842
(2R,3S)-3-bromohexane-1,2-diol
CID 10420224
3,4-Dibromopentan-2-ol
CID 12670882

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-bromopentane-2,3-diol?
The IUPAC name of (2S,3S,4R)-4-bromopentane-2,3-diol (CID 10352337) is (2S,3S,4R)-4-bromopentane-2,3-diol.
What is the SMILES notation for (2S,3S,4R)-4-bromopentane-2,3-diol?
The canonical SMILES for (2S,3S,4R)-4-bromopentane-2,3-diol is C[C@H](O)[C@H](O)[C@@H](C)Br.
What is the InChIKey of (2S,3S,4R)-4-bromopentane-2,3-diol?
The InChIKey is BCYDWAJNAAEGPU-MROZADKFSA-N. The full InChI is InChI=1S/C5H11BrO2/c1-3(6)5(8)4(2)7/h3-5,7-8H,1-2H3/t3-,4+,5-/m1/s1.
What are the key properties of (2S,3S,4R)-4-bromopentane-2,3-diol?
(2S,3S,4R)-4-bromopentane-2,3-diol has a molecular weight of 183.04 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-bromopentane-2,3-diol is sourced from PubChem (CID 10352337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).