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

C15H15BrOS — CID 60672064

IUPAC2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene
SMILESCOc1ccc(CSc2ccc(C)cc2)cc1Br
InChIInChI=1S/C15H15BrOS/c1-11-3-6-13(7-4-11)18-10-12-5-8-15(17-2)14(16)9-12/h3-9H,10H2,1-2H3
InChIKeyUAMFJMPBJIMVCU-UHFFFAOYSA-N
MW323.26 g/mol
LogP5.06
Rot. Bonds4

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

2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene (PubChem CID 60672064) has the molecular formula C15H15BrOS and a molecular weight of 323.26 g/mol. Its IUPAC name is 2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene
PubChem CID60672064
Molecular FormulaC15H15BrOS
Molecular Weight323.26 g/mol
Exact Mass322.00
IUPAC Name2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene
SMILESCOc1ccc(CSc2ccc(C)cc2)cc1Br
InChIInChI=1S/C15H15BrOS/c1-11-3-6-13(7-4-11)18-10-12-5-8-15(17-2)14(16)9-12/h3-9H,10H2,1-2H3
InChIKeyUAMFJMPBJIMVCU-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

2-bromo-1-methoxy-4-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 60673191
4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol
CID 54970698
2-bromo-4-[(3-bromophenyl)sulfanylmethyl]-1-methoxybenzene
CID 63458320
2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline
CID 115558316
2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene
CID 60675101
2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene
CID 55027647
2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene
CID 107754272
3-(3-bromo-4-methoxyphenyl)-N-methyl-2-(4-methylphenyl)propan-1-amine
CID 79430417
2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene
CID 55193761
3-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)propanoic acid
CID 79432064
1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one
CID 66057058
2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 843833

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene?
The IUPAC name of 2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene (CID 60672064) is 2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene?
The canonical SMILES for 2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene is COc1ccc(CSc2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene?
The InChIKey is UAMFJMPBJIMVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrOS/c1-11-3-6-13(7-4-11)18-10-12-5-8-15(17-2)14(16)9-12/h3-9H,10H2,1-2H3.
What are the key properties of 2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene?
2-bromo-1-methoxy-4-[(4-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 2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 60672064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).