1-[bromo-(4-methoxyphenyl)methyl]-2-methylsulfanylbenzene

C15H15BrOS — CID 79217010

IUPAC1-[bromo-(4-methoxyphenyl)methyl]-2-methylsulfanylbenzene
SMILESCOc1ccc(C(Br)c2ccccc2SC)cc1
InChIInChI=1S/C15H15BrOS/c1-17-12-9-7-11(8-10-12)15(16)13-5-3-4-6-14(13)18-2/h3-10,15H,1-2H3
InChIKeyYNJOCHVIHJZRRN-UHFFFAOYSA-N
MW323.26 g/mol
LogP4.90
Rot. Bonds4

About 1-[bromo-(4-methoxyphenyl)methyl]-2-methylsulfanylbenzene

1-[bromo-(4-methoxyphenyl)methyl]-2-methylsulfanylbenzene (PubChem CID 79217010) has the molecular formula C15H15BrOS and a molecular weight of 323.26 g/mol. Its IUPAC name is 1-[bromo-(4-methoxyphenyl)methyl]-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-methoxyphenyl)methyl]-2-methylsulfanylbenzene
PubChem CID79217010
Molecular FormulaC15H15BrOS
Molecular Weight323.26 g/mol
Exact Mass322.00
IUPAC Name1-[bromo-(4-methoxyphenyl)methyl]-2-methylsulfanylbenzene
SMILESCOc1ccc(C(Br)c2ccccc2SC)cc1
InChIInChI=1S/C15H15BrOS/c1-17-12-9-7-11(8-10-12)15(16)13-5-3-4-6-14(13)18-2/h3-10,15H,1-2H3
InChIKeyYNJOCHVIHJZRRN-UHFFFAOYSA-N
XLogP4.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-dimethylbenzene
CID 79217999
1-[bromo-(2-ethoxyphenyl)methyl]-4-methoxybenzene
CID 12875474
1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene
CID 55198176
4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene
CID 115483069
1-bromo-4-[bromo-(4-methoxyphenyl)methyl]-2,5-dimethoxybenzene
CID 105057422
1-[bromo-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 51340411
1-methoxy-4-(2-methylsulfanylphenyl)sulfanylbenzene
CID 132916371
3-(4-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-ol
CID 115803243
2-[bromo(phenyl)methyl]-6-methoxynaphthalene
CID 63444351
1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477582
3-[bromo-(4-methoxyphenyl)methyl]-2,5-dichlorothiophene
CID 63444952
1-(3,5-dimethoxyphenyl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine
CID 105013685

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-methoxyphenyl)methyl]-2-methylsulfanylbenzene?
The IUPAC name of 1-[bromo-(4-methoxyphenyl)methyl]-2-methylsulfanylbenzene (CID 79217010) is 1-[bromo-(4-methoxyphenyl)methyl]-2-methylsulfanylbenzene.
What is the SMILES notation for 1-[bromo-(4-methoxyphenyl)methyl]-2-methylsulfanylbenzene?
The canonical SMILES for 1-[bromo-(4-methoxyphenyl)methyl]-2-methylsulfanylbenzene is COc1ccc(C(Br)c2ccccc2SC)cc1.
What is the InChIKey of 1-[bromo-(4-methoxyphenyl)methyl]-2-methylsulfanylbenzene?
The InChIKey is YNJOCHVIHJZRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrOS/c1-17-12-9-7-11(8-10-12)15(16)13-5-3-4-6-14(13)18-2/h3-10,15H,1-2H3.
What are the key properties of 1-[bromo-(4-methoxyphenyl)methyl]-2-methylsulfanylbenzene?
1-[bromo-(4-methoxyphenyl)methyl]-2-methylsulfanylbenzene has a molecular weight of 323.26 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-methoxyphenyl)methyl]-2-methylsulfanylbenzene is sourced from PubChem (CID 79217010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).