(2S,3S)-2-bromo-3-hydroxyhexanoic acid

C6H11BrO3 — CID 131169369

IUPAC(2S,3S)-2-bromo-3-hydroxyhexanoic acid
SMILESCCC[C@H](O)[C@H](Br)C(=O)O
InChIInChI=1S/C6H11BrO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5-/m0/s1
InChIKeyCQCMKVZHCZRTPH-WHFBIAKZSA-N
MW211.05 g/mol
LogP1.00
Rot. Bonds4

About (2S,3S)-2-bromo-3-hydroxyhexanoic acid

(2S,3S)-2-bromo-3-hydroxyhexanoic acid (PubChem CID 131169369) has the molecular formula C6H11BrO3 and a molecular weight of 211.05 g/mol. Its IUPAC name is (2S,3S)-2-bromo-3-hydroxyhexanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-bromo-3-hydroxyhexanoic acid
PubChem CID131169369
Molecular FormulaC6H11BrO3
Molecular Weight211.05 g/mol
Exact Mass209.99
IUPAC Name(2S,3S)-2-bromo-3-hydroxyhexanoic acid
SMILESCCC[C@H](O)[C@H](Br)C(=O)O
InChIInChI=1S/C6H11BrO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5-/m0/s1
InChIKeyCQCMKVZHCZRTPH-WHFBIAKZSA-N
XLogP1.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.05
LogP ≤ 51.00
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

(2R,3R)-2-bromo-3-ethenylhexanoic acid
CID 5324950
(4S,5S)-5-bromooctan-4-ol
CID 101139699
2-(2-bromo-1-hydroxyethyl)pentanoic acid
CID 87961600
octane-4,5-diol;hydrate
CID 141056272
(2R,3R)-2,3-dibromobutanedioic acid
CID 3246557
butane-1,1-diol;carbonic acid
CID 88634618
2-bromopropanedioic acid;butane
CID 87887859
2,3-dibromoheptan-4-ol
CID 18920995
(2R)-2-hydroxyhexanoic acid
CID 6995511
(2R,3S)-2-azido-3-hydroxyhexanoic acid
CID 101025142
2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol
CID 161019613
(2S)-2-amino-3-carbamoyl-4-hydroxyheptanoic acid
CID 146277637

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-bromo-3-hydroxyhexanoic acid?
The IUPAC name of (2S,3S)-2-bromo-3-hydroxyhexanoic acid (CID 131169369) is (2S,3S)-2-bromo-3-hydroxyhexanoic acid.
What is the SMILES notation for (2S,3S)-2-bromo-3-hydroxyhexanoic acid?
The canonical SMILES for (2S,3S)-2-bromo-3-hydroxyhexanoic acid is CCC[C@H](O)[C@H](Br)C(=O)O.
What is the InChIKey of (2S,3S)-2-bromo-3-hydroxyhexanoic acid?
The InChIKey is CQCMKVZHCZRTPH-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H11BrO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-2-bromo-3-hydroxyhexanoic acid?
(2S,3S)-2-bromo-3-hydroxyhexanoic acid has a molecular weight of 211.05 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-bromo-3-hydroxyhexanoic acid is sourced from PubChem (CID 131169369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).