1-(1-bromo-2-phenylethyl)-2-methylsulfanylbenzene

C15H15BrS — CID 79206101

IUPAC1-(1-bromo-2-phenylethyl)-2-methylsulfanylbenzene
SMILESCSc1ccccc1C(Br)Cc1ccccc1
InChIInChI=1S/C15H15BrS/c1-17-15-10-6-5-9-13(15)14(16)11-12-7-3-2-4-8-12/h2-10,14H,11H2,1H3
InChIKeyQYOLVZMDOIOGSW-UHFFFAOYSA-N
MW307.26 g/mol
LogP5.09
Rot. Bonds4

About 1-(1-bromo-2-phenylethyl)-2-methylsulfanylbenzene

1-(1-bromo-2-phenylethyl)-2-methylsulfanylbenzene (PubChem CID 79206101) has the molecular formula C15H15BrS and a molecular weight of 307.26 g/mol. Its IUPAC name is 1-(1-bromo-2-phenylethyl)-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(1-bromo-2-phenylethyl)-2-methylsulfanylbenzene
PubChem CID79206101
Molecular FormulaC15H15BrS
Molecular Weight307.26 g/mol
Exact Mass306.01
IUPAC Name1-(1-bromo-2-phenylethyl)-2-methylsulfanylbenzene
SMILESCSc1ccccc1C(Br)Cc1ccccc1
InChIInChI=1S/C15H15BrS/c1-17-15-10-6-5-9-13(15)14(16)11-12-7-3-2-4-8-12/h2-10,14H,11H2,1H3
InChIKeyQYOLVZMDOIOGSW-UHFFFAOYSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.26
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(1-bromo-2-phenylethyl)-2-methylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-bromo-2-phenylethyl)-2-methylbenzene
CID 63529712
1-(1-bromo-2-phenylethyl)-2-methoxybenzene
CID 63017425
1-(1-bromo-2-phenylethyl)-2-iodobenzene
CID 63529217
2-(4-ethylphenyl)-1-(2-methylsulfanylphenyl)ethanamine
CID 115803857
2-(4-tert-butylphenyl)-1-(2-methylsulfanylphenyl)ethanol
CID 115786607
1-(2-methylsulfanylphenyl)-2-(4-propan-2-ylphenyl)ethanamine
CID 115844363
4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-dimethylbenzene
CID 79217999
2-bromo-5-(1-bromo-2-phenylethyl)furan
CID 63018566
N-methyl-1-(2-methylsulfanylphenyl)-4-phenylbutan-1-amine
CID 115849651
4-[2-bromo-2-(2-methoxyphenyl)ethyl]pyridine
CID 66453972
(2-bromo-2-ethoxyethyl)benzene
CID 18694508
(1S)-1-(2-methylsulfanylphenyl)propan-1-amine
CID 103663388

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2-phenylethyl)-2-methylsulfanylbenzene?
The IUPAC name of 1-(1-bromo-2-phenylethyl)-2-methylsulfanylbenzene (CID 79206101) is 1-(1-bromo-2-phenylethyl)-2-methylsulfanylbenzene.
What is the SMILES notation for 1-(1-bromo-2-phenylethyl)-2-methylsulfanylbenzene?
The canonical SMILES for 1-(1-bromo-2-phenylethyl)-2-methylsulfanylbenzene is CSc1ccccc1C(Br)Cc1ccccc1.
What is the InChIKey of 1-(1-bromo-2-phenylethyl)-2-methylsulfanylbenzene?
The InChIKey is QYOLVZMDOIOGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrS/c1-17-15-10-6-5-9-13(15)14(16)11-12-7-3-2-4-8-12/h2-10,14H,11H2,1H3.
What are the key properties of 1-(1-bromo-2-phenylethyl)-2-methylsulfanylbenzene?
1-(1-bromo-2-phenylethyl)-2-methylsulfanylbenzene has a molecular weight of 307.26 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2-phenylethyl)-2-methylsulfanylbenzene is sourced from PubChem (CID 79206101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).