(2R,3S)-3-bromohexane-1,2-diol

C6H13BrO2 — CID 10420224

IUPAC(2R,3S)-3-bromohexane-1,2-diol
SMILESCCC[C@H](Br)[C@H](O)CO
InChIInChI=1S/C6H13BrO2/c1-2-3-5(7)6(9)4-8/h5-6,8-9H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyFVKGFSSUBDIBNW-NTSWFWBYSA-N
MW197.07 g/mol
LogP0.90
Rot. Bonds4

About (2R,3S)-3-bromohexane-1,2-diol

(2R,3S)-3-bromohexane-1,2-diol (PubChem CID 10420224) has the molecular formula C6H13BrO2 and a molecular weight of 197.07 g/mol. Its IUPAC name is (2R,3S)-3-bromohexane-1,2-diol.

Molecular Properties

Compound Name(2R,3S)-3-bromohexane-1,2-diol
PubChem CID10420224
Molecular FormulaC6H13BrO2
Molecular Weight197.07 g/mol
Exact Mass196.01
IUPAC Name(2R,3S)-3-bromohexane-1,2-diol
SMILESCCC[C@H](Br)[C@H](O)CO
InChIInChI=1S/C6H13BrO2/c1-2-3-5(7)6(9)4-8/h5-6,8-9H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyFVKGFSSUBDIBNW-NTSWFWBYSA-N
XLogP0.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.07
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-bromohexane-1,2-diol?
The IUPAC name of (2R,3S)-3-bromohexane-1,2-diol (CID 10420224) is (2R,3S)-3-bromohexane-1,2-diol.
What is the SMILES notation for (2R,3S)-3-bromohexane-1,2-diol?
The canonical SMILES for (2R,3S)-3-bromohexane-1,2-diol is CCC[C@H](Br)[C@H](O)CO.
What is the InChIKey of (2R,3S)-3-bromohexane-1,2-diol?
The InChIKey is FVKGFSSUBDIBNW-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H13BrO2/c1-2-3-5(7)6(9)4-8/h5-6,8-9H,2-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of (2R,3S)-3-bromohexane-1,2-diol?
(2R,3S)-3-bromohexane-1,2-diol has a molecular weight of 197.07 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-bromohexane-1,2-diol is sourced from PubChem (CID 10420224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).