1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene

C14H11BrF2OS — CID 65325800

IUPAC1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene
SMILESCOc1ccc(Br)c(CSc2cc(F)ccc2F)c1
InChIInChI=1S/C14H11BrF2OS/c1-18-11-3-4-12(15)9(6-11)8-19-14-7-10(16)2-5-13(14)17/h2-7H,8H2,1H3
InChIKeyZRAYBNHQIQOBKT-UHFFFAOYSA-N
MW345.21 g/mol
LogP5.03
Rot. Bonds4

About 1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene

1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene (PubChem CID 65325800) has the molecular formula C14H11BrF2OS and a molecular weight of 345.21 g/mol. Its IUPAC name is 1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene
PubChem CID65325800
Molecular FormulaC14H11BrF2OS
Molecular Weight345.21 g/mol
Exact Mass343.97
IUPAC Name1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene
SMILESCOc1ccc(Br)c(CSc2cc(F)ccc2F)c1
InChIInChI=1S/C14H11BrF2OS/c1-18-11-3-4-12(15)9(6-11)8-19-14-7-10(16)2-5-13(14)17/h2-7H,8H2,1H3
InChIKeyZRAYBNHQIQOBKT-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.21
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-4-methoxybenzene
CID 65326046
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79148966
3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline
CID 79143942
1-bromo-4-methoxy-2-(3-methylbutan-2-ylsulfanylmethyl)benzene
CID 107754262
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 65326097
1-bromo-4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]benzene
CID 130378500
4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303356
1-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]-4-methoxybenzene
CID 102983162
1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene
CID 65325949
1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanamine
CID 64649644
1-(2-bromo-5-methoxyphenyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
CID 66070196
3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propan-1-amine
CID 79440611

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene?
The IUPAC name of 1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene (CID 65325800) is 1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene.
What is the SMILES notation for 1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene?
The canonical SMILES for 1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene is COc1ccc(Br)c(CSc2cc(F)ccc2F)c1.
What is the InChIKey of 1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene?
The InChIKey is ZRAYBNHQIQOBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2OS/c1-18-11-3-4-12(15)9(6-11)8-19-14-7-10(16)2-5-13(14)17/h2-7H,8H2,1H3.
What are the key properties of 1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene?
1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene has a molecular weight of 345.21 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene is sourced from PubChem (CID 65325800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).