2-bromo-2-(4-methylphenyl)sulfinyl-1-phenylethanol

C15H15BrO2S — CID 5256391

IUPAC2-bromo-2-(4-methylphenyl)sulfinyl-1-phenylethanol
SMILESCc1ccc(S(=O)C(Br)C(O)c2ccccc2)cc1
InChIInChI=1S/C15H15BrO2S/c1-11-7-9-13(10-8-11)19(18)15(16)14(17)12-5-3-2-4-6-12/h2-10,14-15,17H,1H3
InChIKeyLHSPPCITBGSAGR-UHFFFAOYSA-N
MW339.25 g/mol
LogP3.56
Rot. Bonds4

About 2-bromo-2-(4-methylphenyl)sulfinyl-1-phenylethanol

2-bromo-2-(4-methylphenyl)sulfinyl-1-phenylethanol (PubChem CID 5256391) has the molecular formula C15H15BrO2S and a molecular weight of 339.25 g/mol. Its IUPAC name is 2-bromo-2-(4-methylphenyl)sulfinyl-1-phenylethanol.

Molecular Properties

Compound Name2-bromo-2-(4-methylphenyl)sulfinyl-1-phenylethanol
PubChem CID5256391
Molecular FormulaC15H15BrO2S
Molecular Weight339.25 g/mol
Exact Mass338.00
IUPAC Name2-bromo-2-(4-methylphenyl)sulfinyl-1-phenylethanol
SMILESCc1ccc(S(=O)C(Br)C(O)c2ccccc2)cc1
InChIInChI=1S/C15H15BrO2S/c1-11-7-9-13(10-8-11)19(18)15(16)14(17)12-5-3-2-4-6-12/h2-10,14-15,17H,1H3
InChIKeyLHSPPCITBGSAGR-UHFFFAOYSA-N
XLogP3.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Phenyl-2-(phenylsulfinyl)ethanol
CID 288472
(1R)-1-(4-methanesulfonylphenyl)ethan-1-ol
CID 25324440
4-Fluoro-4'-(methylthio)benzhydrol
CID 2759039
[4-(Benzylsulfanyl)phenyl]methanol
CID 4349993
2-Bromo-1-(4-methanesulfonylphenyl)ethan-1-ol
CID 13337385
(1S)-1-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 56676498
2-(Benzenesulfonyl)-1-(4-fluorophenyl)ethanol
CID 12920544
1-(4-Phenylsulfanylphenyl)ethanol
CID 238613
(S)-1-Phenyl-2-(phenylsulfonyl)ethanol
CID 11184587
1-Phenyl-3-(phenylthio)propan-1-ol
CID 12488334
(1R)-2-(benzenesulfonyl)-1-phenylethanol
CID 12495322
(1R)-1-phenyl-3-phenylsulfanylpropan-1-ol
CID 93514489

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(4-methylphenyl)sulfinyl-1-phenylethanol?
The IUPAC name of 2-bromo-2-(4-methylphenyl)sulfinyl-1-phenylethanol (CID 5256391) is 2-bromo-2-(4-methylphenyl)sulfinyl-1-phenylethanol.
What is the SMILES notation for 2-bromo-2-(4-methylphenyl)sulfinyl-1-phenylethanol?
The canonical SMILES for 2-bromo-2-(4-methylphenyl)sulfinyl-1-phenylethanol is Cc1ccc(S(=O)C(Br)C(O)c2ccccc2)cc1.
What is the InChIKey of 2-bromo-2-(4-methylphenyl)sulfinyl-1-phenylethanol?
The InChIKey is LHSPPCITBGSAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO2S/c1-11-7-9-13(10-8-11)19(18)15(16)14(17)12-5-3-2-4-6-12/h2-10,14-15,17H,1H3.
What are the key properties of 2-bromo-2-(4-methylphenyl)sulfinyl-1-phenylethanol?
2-bromo-2-(4-methylphenyl)sulfinyl-1-phenylethanol has a molecular weight of 339.25 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-methylphenyl)sulfinyl-1-phenylethanol is sourced from PubChem (CID 5256391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).