1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene

C15H15BrOS — CID 65325949

IUPAC1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene
SMILESCOc1ccc(Br)c(CSc2cccc(C)c2)c1
InChIInChI=1S/C15H15BrOS/c1-11-4-3-5-14(8-11)18-10-12-9-13(17-2)6-7-15(12)16/h3-9H,10H2,1-2H3
InChIKeyMBKRYPCPXLTUTF-UHFFFAOYSA-N
MW323.26 g/mol
LogP5.06
Rot. Bonds4

About 1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene

1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene (PubChem CID 65325949) has the molecular formula C15H15BrOS and a molecular weight of 323.26 g/mol. Its IUPAC name is 1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene
PubChem CID65325949
Molecular FormulaC15H15BrOS
Molecular Weight323.26 g/mol
Exact Mass322.00
IUPAC Name1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene
SMILESCOc1ccc(Br)c(CSc2cccc(C)c2)c1
InChIInChI=1S/C15H15BrOS/c1-11-4-3-5-14(8-11)18-10-12-9-13(17-2)6-7-15(12)16/h3-9H,10H2,1-2H3
InChIKeyMBKRYPCPXLTUTF-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.26
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]phenyl]methanol
CID 66346606
3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline
CID 79143942
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 65326097
1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene
CID 65326390
1-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-4-methoxybenzene
CID 65326046
1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 65325750
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 106924339
1-(2-bromo-5-methoxyphenyl)-3-(3-methylphenyl)propan-2-ol
CID 65325440
1-(2-bromo-5-methoxyphenyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
CID 66070196
2-methoxy-1-[(3-methoxyphenyl)sulfanylmethyl]-3-methylbenzene
CID 129214517
1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene
CID 65325800
1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene
CID 114166557

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene?
The IUPAC name of 1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene (CID 65325949) is 1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene?
The canonical SMILES for 1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene is COc1ccc(Br)c(CSc2cccc(C)c2)c1.
What is the InChIKey of 1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene?
The InChIKey is MBKRYPCPXLTUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrOS/c1-11-4-3-5-14(8-11)18-10-12-9-13(17-2)6-7-15(12)16/h3-9H,10H2,1-2H3.
What are the key properties of 1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene?
1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene has a molecular weight of 323.26 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 65325949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).