(1R,2S,3R)-2-bromo-3-methyl-1-phenyl-4-[(R)-phenylsulfinyl]butan-1-ol

C17H19BrO2S — CID 10970593

IUPAC(1R,2S,3R)-2-bromo-3-methyl-1-phenyl-4-[(R)-phenylsulfinyl]butan-1-ol
SMILESC[C@H](C[S@@](=O)c1ccccc1)[C@H](Br)[C@H](O)c1ccccc1
InChIInChI=1S/C17H19BrO2S/c1-13(12-21(20)15-10-6-3-7-11-15)16(18)17(19)14-8-4-2-5-9-14/h2-11,13,16-17,19H,12H2,1H3/t13-,16+,17-,21-/m1/s1
InChIKeyBIQBNWUCBAIPBD-CNPFDHCBSA-N
MW367.31 g/mol
LogP3.93
Rot. Bonds6

About (1R,2S,3R)-2-bromo-3-methyl-1-phenyl-4-[(R)-phenylsulfinyl]butan-1-ol

(1R,2S,3R)-2-bromo-3-methyl-1-phenyl-4-[(R)-phenylsulfinyl]butan-1-ol (PubChem CID 10970593) has the molecular formula C17H19BrO2S and a molecular weight of 367.31 g/mol. Its IUPAC name is (1R,2S,3R)-2-bromo-3-methyl-1-phenyl-4-[(R)-phenylsulfinyl]butan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R)-2-bromo-3-methyl-1-phenyl-4-[(R)-phenylsulfinyl]butan-1-ol
PubChem CID10970593
Molecular FormulaC17H19BrO2S
Molecular Weight367.31 g/mol
Exact Mass366.03
IUPAC Name(1R,2S,3R)-2-bromo-3-methyl-1-phenyl-4-[(R)-phenylsulfinyl]butan-1-ol
SMILESC[C@H](C[S@@](=O)c1ccccc1)[C@H](Br)[C@H](O)c1ccccc1
InChIInChI=1S/C17H19BrO2S/c1-13(12-21(20)15-10-6-3-7-11-15)16(18)17(19)14-8-4-2-5-9-14/h2-11,13,16-17,19H,12H2,1H3/t13-,16+,17-,21-/m1/s1
InChIKeyBIQBNWUCBAIPBD-CNPFDHCBSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 53.93
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
1-[(4-Bromophenyl)sulfonyl]-2-phenyl-2-propanol
CID 3696027
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CID 13337385
(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
2-(Benzenesulfonyl)-2-fluoro-1-phenylethanol
CID 13460265
(1S,3R)-3-(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylpropan-1-ol
CID 132492272
3-(Benzenesulfonyl)-2-fluoro-1-phenylhex-2-en-1-ol
CID 134853381
(E)-4-(benzenesulfonyl)-1-phenylbut-3-en-1-ol
CID 13446897
(E)-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol
CID 14296283

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-2-bromo-3-methyl-1-phenyl-4-[(R)-phenylsulfinyl]butan-1-ol?
The IUPAC name of (1R,2S,3R)-2-bromo-3-methyl-1-phenyl-4-[(R)-phenylsulfinyl]butan-1-ol (CID 10970593) is (1R,2S,3R)-2-bromo-3-methyl-1-phenyl-4-[(R)-phenylsulfinyl]butan-1-ol.
What is the SMILES notation for (1R,2S,3R)-2-bromo-3-methyl-1-phenyl-4-[(R)-phenylsulfinyl]butan-1-ol?
The canonical SMILES for (1R,2S,3R)-2-bromo-3-methyl-1-phenyl-4-[(R)-phenylsulfinyl]butan-1-ol is C[C@H](C[S@@](=O)c1ccccc1)[C@H](Br)[C@H](O)c1ccccc1.
What is the InChIKey of (1R,2S,3R)-2-bromo-3-methyl-1-phenyl-4-[(R)-phenylsulfinyl]butan-1-ol?
The InChIKey is BIQBNWUCBAIPBD-CNPFDHCBSA-N. The full InChI is InChI=1S/C17H19BrO2S/c1-13(12-21(20)15-10-6-3-7-11-15)16(18)17(19)14-8-4-2-5-9-14/h2-11,13,16-17,19H,12H2,1H3/t13-,16+,17-,21-/m1/s1.
What are the key properties of (1R,2S,3R)-2-bromo-3-methyl-1-phenyl-4-[(R)-phenylsulfinyl]butan-1-ol?
(1R,2S,3R)-2-bromo-3-methyl-1-phenyl-4-[(R)-phenylsulfinyl]butan-1-ol has a molecular weight of 367.31 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-2-bromo-3-methyl-1-phenyl-4-[(R)-phenylsulfinyl]butan-1-ol is sourced from PubChem (CID 10970593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).