1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene

C15H15BrO3S2 — CID 65326390

IUPAC1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene
SMILESCOc1ccc(Br)c(CSc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C15H15BrO3S2/c1-19-12-3-8-15(16)11(9-12)10-20-13-4-6-14(7-5-13)21(2,17)18/h3-9H,10H2,1-2H3
InChIKeyHZGOTUNVHVGDOX-UHFFFAOYSA-N
MW387.32 g/mol
LogP4.15
Rot. Bonds5

About 1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene

1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene (PubChem CID 65326390) has the molecular formula C15H15BrO3S2 and a molecular weight of 387.32 g/mol. Its IUPAC name is 1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene
PubChem CID65326390
Molecular FormulaC15H15BrO3S2
Molecular Weight387.32 g/mol
Exact Mass385.96
IUPAC Name1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene
SMILESCOc1ccc(Br)c(CSc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C15H15BrO3S2/c1-19-12-3-8-15(16)11(9-12)10-20-13-4-6-14(7-5-13)21(2,17)18/h3-9H,10H2,1-2H3
InChIKeyHZGOTUNVHVGDOX-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 65325750
2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene
CID 62403293
1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene
CID 65325949
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 65326097
[3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]phenyl]methanol
CID 66346606
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 106924339
1-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-4-methoxybenzene
CID 65326046
4-[(2-bromo-5-methoxyphenyl)methoxy]benzenesulfonyl chloride
CID 65324002
3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline
CID 79143942
1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene
CID 65325800
1-bromo-4-methoxy-2-(3-methylbutan-2-ylsulfanylmethyl)benzene
CID 107754262
1-(2-bromo-5-methoxyphenyl)-3-phenylsulfanylpropan-2-one
CID 65327335

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene?
The IUPAC name of 1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene (CID 65326390) is 1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene?
The canonical SMILES for 1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene is COc1ccc(Br)c(CSc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene?
The InChIKey is HZGOTUNVHVGDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO3S2/c1-19-12-3-8-15(16)11(9-12)10-20-13-4-6-14(7-5-13)21(2,17)18/h3-9H,10H2,1-2H3.
What are the key properties of 1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene?
1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene has a molecular weight of 387.32 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 65326390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).