(1S,2R,3S)-2-bromo-1-cyclohexylbutane-1,3-diol

C10H19BrO2 — CID 134993017

IUPAC(1S,2R,3S)-2-bromo-1-cyclohexylbutane-1,3-diol
SMILESC[C@H](O)[C@@H](Br)[C@@H](O)C1CCCCC1
InChIInChI=1S/C10H19BrO2/c1-7(12)9(11)10(13)8-5-3-2-4-6-8/h7-10,12-13H,2-6H2,1H3/t7-,9+,10-/m0/s1
InChIKeyJUOJVFQEYBQHOB-SFGNSQDASA-N
MW251.16 g/mol
LogP2.07
Rot. Bonds3

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

(1S,2R,3S)-2-bromo-1-cyclohexylbutane-1,3-diol (PubChem CID 134993017) has the molecular formula C10H19BrO2 and a molecular weight of 251.16 g/mol. Its IUPAC name is (1S,2R,3S)-2-bromo-1-cyclohexylbutane-1,3-diol.

Molecular Properties

Compound Name(1S,2R,3S)-2-bromo-1-cyclohexylbutane-1,3-diol
PubChem CID134993017
Molecular FormulaC10H19BrO2
Molecular Weight251.16 g/mol
Exact Mass250.06
IUPAC Name(1S,2R,3S)-2-bromo-1-cyclohexylbutane-1,3-diol
SMILESC[C@H](O)[C@@H](Br)[C@@H](O)C1CCCCC1
InChIInChI=1S/C10H19BrO2/c1-7(12)9(11)10(13)8-5-3-2-4-6-8/h7-10,12-13H,2-6H2,1H3/t7-,9+,10-/m0/s1
InChIKeyJUOJVFQEYBQHOB-SFGNSQDASA-N
XLogP2.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 52.07
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 (1S,2R,3S)-2-bromo-1-cyclohexylbutane-1,3-diol?
The IUPAC name of (1S,2R,3S)-2-bromo-1-cyclohexylbutane-1,3-diol (CID 134993017) is (1S,2R,3S)-2-bromo-1-cyclohexylbutane-1,3-diol.
What is the SMILES notation for (1S,2R,3S)-2-bromo-1-cyclohexylbutane-1,3-diol?
The canonical SMILES for (1S,2R,3S)-2-bromo-1-cyclohexylbutane-1,3-diol is C[C@H](O)[C@@H](Br)[C@@H](O)C1CCCCC1.
What is the InChIKey of (1S,2R,3S)-2-bromo-1-cyclohexylbutane-1,3-diol?
The InChIKey is JUOJVFQEYBQHOB-SFGNSQDASA-N. The full InChI is InChI=1S/C10H19BrO2/c1-7(12)9(11)10(13)8-5-3-2-4-6-8/h7-10,12-13H,2-6H2,1H3/t7-,9+,10-/m0/s1.
What are the key properties of (1S,2R,3S)-2-bromo-1-cyclohexylbutane-1,3-diol?
(1S,2R,3S)-2-bromo-1-cyclohexylbutane-1,3-diol has a molecular weight of 251.16 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-2-bromo-1-cyclohexylbutane-1,3-diol is sourced from PubChem (CID 134993017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).