2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene

C15H14BrClOS — CID 79217642

IUPAC2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene
SMILESCOc1ccc(C(Cl)c2ccccc2SC)cc1Br
InChIInChI=1S/C15H14BrClOS/c1-18-13-8-7-10(9-12(13)16)15(17)11-5-3-4-6-14(11)19-2/h3-9,15H,1-2H3
InChIKeyQUASAFCZCJSLRS-UHFFFAOYSA-N
MW357.70 g/mol
LogP5.51
Rot. Bonds4

About 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene

2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene (PubChem CID 79217642) has the molecular formula C15H14BrClOS and a molecular weight of 357.70 g/mol. Its IUPAC name is 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene
PubChem CID79217642
Molecular FormulaC15H14BrClOS
Molecular Weight357.70 g/mol
Exact Mass355.96
IUPAC Name2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene
SMILESCOc1ccc(C(Cl)c2ccccc2SC)cc1Br
InChIInChI=1S/C15H14BrClOS/c1-18-13-8-7-10(9-12(13)16)15(17)11-5-3-4-6-14(11)19-2/h3-9,15H,1-2H3
InChIKeyQUASAFCZCJSLRS-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.70
LogP ≤ 55.51
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

2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene
CID 63427689
2-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxy-4-methylbenzene
CID 79217079
1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene
CID 81111868
1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene
CID 82771654
1-bromo-4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2,5-dimethoxybenzene
CID 107959191
2-bromo-4-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-methoxybenzene
CID 63434744
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63429962
1-bromo-4-[chloro-(2-methoxyphenyl)methyl]benzene
CID 63428712
1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-ylbenzene
CID 79218072
2-(3-bromo-4-methoxyphenyl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine
CID 115818212
1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene
CID 105057222
4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran
CID 114822384

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene?
The IUPAC name of 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene (CID 79217642) is 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene.
What is the SMILES notation for 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene?
The canonical SMILES for 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene is COc1ccc(C(Cl)c2ccccc2SC)cc1Br.
What is the InChIKey of 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene?
The InChIKey is QUASAFCZCJSLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClOS/c1-18-13-8-7-10(9-12(13)16)15(17)11-5-3-4-6-14(11)19-2/h3-9,15H,1-2H3.
What are the key properties of 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene?
2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene has a molecular weight of 357.70 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene is sourced from PubChem (CID 79217642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).