1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene

C15H15BrOS — CID 102282736

IUPAC1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene
SMILESCc1ccc(S(=O)c2ccccc2[C@@H](C)Br)cc1
InChIInChI=1S/C15H15BrOS/c1-11-7-9-13(10-8-11)18(17)15-6-4-3-5-14(15)12(2)16/h3-10,12H,1-2H3/t12-,18?/m1/s1
InChIKeyBQXHIWLHYDEAMI-GKOGFXNCSA-N
MW323.26 g/mol
LogP4.62
Rot. Bonds3

About 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene

1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene (PubChem CID 102282736) has the molecular formula C15H15BrOS and a molecular weight of 323.26 g/mol. Its IUPAC name is 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene.

Molecular Properties

Compound Name1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene
PubChem CID102282736
Molecular FormulaC15H15BrOS
Molecular Weight323.26 g/mol
Exact Mass322.00
IUPAC Name1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene
SMILESCc1ccc(S(=O)c2ccccc2[C@@H](C)Br)cc1
InChIInChI=1S/C15H15BrOS/c1-11-7-9-13(10-8-11)18(17)15-6-4-3-5-14(15)12(2)16/h3-10,12H,1-2H3/t12-,18?/m1/s1
InChIKeyBQXHIWLHYDEAMI-GKOGFXNCSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol
CID 101071114
(1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol
CID 135061397
N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide
CID 135060994
1-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]benzene
CID 102101536
4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile
CID 62705083
(E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile
CID 102292041
(1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol
CID 135061588
N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide
CID 16754095
(S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide
CID 11273733
(3S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-1-en-3-ol
CID 25216070
trimethyl-[[2-(4-methylphenyl)sulfinylphenyl]methyl]silane
CID 85436146
1-(4-methylphenyl)sulfinyl-2-propylbenzene
CID 85436148

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene?
The IUPAC name of 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene (CID 102282736) is 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene.
What is the SMILES notation for 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene?
The canonical SMILES for 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene is Cc1ccc(S(=O)c2ccccc2[C@@H](C)Br)cc1.
What is the InChIKey of 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene?
The InChIKey is BQXHIWLHYDEAMI-GKOGFXNCSA-N. The full InChI is InChI=1S/C15H15BrOS/c1-11-7-9-13(10-8-11)18(17)15-6-4-3-5-14(15)12(2)16/h3-10,12H,1-2H3/t12-,18?/m1/s1.
What are the key properties of 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene?
1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene has a molecular weight of 323.26 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene is sourced from PubChem (CID 102282736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).