4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol

C14H13BrO2S — CID 54970698

IUPAC4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol
SMILESCOc1ccc(CSc2ccc(O)cc2)cc1Br
InChIInChI=1S/C14H13BrO2S/c1-17-14-7-2-10(8-13(14)15)9-18-12-5-3-11(16)4-6-12/h2-8,16H,9H2,1H3
InChIKeyXKSDAGQMZYPZEI-UHFFFAOYSA-N
MW325.23 g/mol
LogP4.46
Rot. Bonds4

About 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol

4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol (PubChem CID 54970698) has the molecular formula C14H13BrO2S and a molecular weight of 325.23 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol
PubChem CID54970698
Molecular FormulaC14H13BrO2S
Molecular Weight325.23 g/mol
Exact Mass323.98
IUPAC Name4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol
SMILESCOc1ccc(CSc2ccc(O)cc2)cc1Br
InChIInChI=1S/C14H13BrO2S/c1-17-14-7-2-10(8-13(14)15)9-18-12-5-3-11(16)4-6-12/h2-8,16H,9H2,1H3
InChIKeyXKSDAGQMZYPZEI-UHFFFAOYSA-N
XLogP4.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-1-methoxy-4-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 60673191
2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene
CID 60672064
2-bromo-4-[(3-bromophenyl)sulfanylmethyl]-1-methoxybenzene
CID 63458320
2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene
CID 60675101
1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one
CID 66057058
4-[(5-chloro-2-methoxyphenyl)methylsulfanyl]phenol
CID 60864407
2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene
CID 55027647
2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene
CID 107754272
4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]quinazoline
CID 60675179
2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 843833
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole
CID 8594550
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol (CID 54970698) is 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol is COc1ccc(CSc2ccc(O)cc2)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol?
The InChIKey is XKSDAGQMZYPZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO2S/c1-17-14-7-2-10(8-13(14)15)9-18-12-5-3-11(16)4-6-12/h2-8,16H,9H2,1H3.
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol?
4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol has a molecular weight of 325.23 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol is sourced from PubChem (CID 54970698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).