(1S)-1-(2-bromophenyl)ethanol

C16H18Br2O2 — CID 139073913

IUPAC(1S)-1-(2-bromophenyl)ethanol
SMILESC[C@H](O)c1ccccc1Br.C[C@H](O)c1ccccc1Br
InChIInChI=1S/2C8H9BrO/c2*1-6(10)7-4-2-3-5-8(7)9/h2*2-6,10H,1H3/t2*6-/m00/s1
InChIKeyPEDBQMLRMLRWMI-HKGPVOKGSA-N
MW402.13 g/mol
LogP5.00
Rot. Bonds2

About (1S)-1-(2-bromophenyl)ethanol

(1S)-1-(2-bromophenyl)ethanol (PubChem CID 139073913) has the molecular formula C16H18Br2O2 and a molecular weight of 402.13 g/mol. Its IUPAC name is (1S)-1-(2-bromophenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-(2-bromophenyl)ethanol
PubChem CID139073913
Molecular FormulaC16H18Br2O2
Molecular Weight402.13 g/mol
Exact Mass399.97
IUPAC Name(1S)-1-(2-bromophenyl)ethanol
SMILESC[C@H](O)c1ccccc1Br.C[C@H](O)c1ccccc1Br
InChIInChI=1S/2C8H9BrO/c2*1-6(10)7-4-2-3-5-8(7)9/h2*2-6,10H,1H3/t2*6-/m00/s1
InChIKeyPEDBQMLRMLRWMI-HKGPVOKGSA-N
XLogP5.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.13
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(2-bromophenyl)ethanol
CID 6950331
(1R)-1-(2-bromophenyl)ethanol;1-(2-bromophenyl)ethanone;methane
CID 161226581
(1R,2S)-1-amino-1-(2-bromophenyl)propan-2-ol
CID 131030004
1-(2-bromophenyl)ethanethiol
CID 43124084
(1R,2S)-2-amino-1-(2-bromophenyl)-3-methylbutan-1-ol
CID 95465505
(2-bromophenyl)-(4-propan-2-ylphenyl)methanol
CID 61083322
3-amino-1-(2-bromophenyl)-2-methylpropan-1-ol
CID 60733986
[(1R,2S)-1-(2-bromophenyl)-1-hydroxypropan-2-yl]-triphenylphosphanium
CID 102140054
1-(2,6-dibromophenyl)ethanol
CID 117104086
3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one
CID 141224766
2-bromo-3-[(1R)-1-hydroxyethyl]phenol
CID 118486754
(1S)-1-(2-bromophenyl)-N-methylethanamine
CID 30122083

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromophenyl)ethanol?
The IUPAC name of (1S)-1-(2-bromophenyl)ethanol (CID 139073913) is (1S)-1-(2-bromophenyl)ethanol.
What is the SMILES notation for (1S)-1-(2-bromophenyl)ethanol?
The canonical SMILES for (1S)-1-(2-bromophenyl)ethanol is C[C@H](O)c1ccccc1Br.C[C@H](O)c1ccccc1Br.
What is the InChIKey of (1S)-1-(2-bromophenyl)ethanol?
The InChIKey is PEDBQMLRMLRWMI-HKGPVOKGSA-N. The full InChI is InChI=1S/2C8H9BrO/c2*1-6(10)7-4-2-3-5-8(7)9/h2*2-6,10H,1H3/t2*6-/m00/s1.
What are the key properties of (1S)-1-(2-bromophenyl)ethanol?
(1S)-1-(2-bromophenyl)ethanol has a molecular weight of 402.13 g/mol, XLogP of 5.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromophenyl)ethanol is sourced from PubChem (CID 139073913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).