1-bromo-4-[(1R)-1-[(S)-phenylsulfinyl]ethyl]benzene

C14H13BrOS — CID 16720872

IUPAC1-bromo-4-[(1R)-1-[(S)-phenylsulfinyl]ethyl]benzene
SMILESC[C@H](c1ccc(Br)cc1)[S@](=O)c1ccccc1
InChIInChI=1S/C14H13BrOS/c1-11(12-7-9-13(15)10-8-12)17(16)14-5-3-2-4-6-14/h2-11H,1H3/t11-,17+/m1/s1
InChIKeyNJQLZPOJJARXSF-DIFFPNOSSA-N
MW309.23 g/mol
LogP4.32
Rot. Bonds3

About 1-bromo-4-[(1R)-1-[(S)-phenylsulfinyl]ethyl]benzene

1-bromo-4-[(1R)-1-[(S)-phenylsulfinyl]ethyl]benzene (PubChem CID 16720872) has the molecular formula C14H13BrOS and a molecular weight of 309.23 g/mol. Its IUPAC name is 1-bromo-4-[(1R)-1-[(S)-phenylsulfinyl]ethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(1R)-1-[(S)-phenylsulfinyl]ethyl]benzene
PubChem CID16720872
Molecular FormulaC14H13BrOS
Molecular Weight309.23 g/mol
Exact Mass307.99
IUPAC Name1-bromo-4-[(1R)-1-[(S)-phenylsulfinyl]ethyl]benzene
SMILESC[C@H](c1ccc(Br)cc1)[S@](=O)c1ccccc1
InChIInChI=1S/C14H13BrOS/c1-11(12-7-9-13(15)10-8-12)17(16)14-5-3-2-4-6-14/h2-11H,1H3/t11-,17+/m1/s1
InChIKeyNJQLZPOJJARXSF-DIFFPNOSSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-fluoro-4-[(1S)-1-[(R)-(4-fluorophenyl)sulfinyl]ethyl]benzene
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3-(4-bromophenyl)sulfinylbutanoic acid
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2-(4-bromophenyl)sulfinylpropanenitrile
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1-bromo-4-[(4-bromophenyl)-phenylmethyl]benzene
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(1R)-1-[(S)-phenylsulfinyl]ethyl]benzene?
The IUPAC name of 1-bromo-4-[(1R)-1-[(S)-phenylsulfinyl]ethyl]benzene (CID 16720872) is 1-bromo-4-[(1R)-1-[(S)-phenylsulfinyl]ethyl]benzene.
What is the SMILES notation for 1-bromo-4-[(1R)-1-[(S)-phenylsulfinyl]ethyl]benzene?
The canonical SMILES for 1-bromo-4-[(1R)-1-[(S)-phenylsulfinyl]ethyl]benzene is C[C@H](c1ccc(Br)cc1)[S@](=O)c1ccccc1.
What is the InChIKey of 1-bromo-4-[(1R)-1-[(S)-phenylsulfinyl]ethyl]benzene?
The InChIKey is NJQLZPOJJARXSF-DIFFPNOSSA-N. The full InChI is InChI=1S/C14H13BrOS/c1-11(12-7-9-13(15)10-8-12)17(16)14-5-3-2-4-6-14/h2-11H,1H3/t11-,17+/m1/s1.
What are the key properties of 1-bromo-4-[(1R)-1-[(S)-phenylsulfinyl]ethyl]benzene?
1-bromo-4-[(1R)-1-[(S)-phenylsulfinyl]ethyl]benzene has a molecular weight of 309.23 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(1R)-1-[(S)-phenylsulfinyl]ethyl]benzene is sourced from PubChem (CID 16720872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).