1-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-2,4-difluorobenzene

C14H11BrF2OS — CID 60673345

IUPAC1-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-2,4-difluorobenzene
SMILESCOc1ccc(CSc2ccc(F)cc2F)cc1Br
InChIInChI=1S/C14H11BrF2OS/c1-18-13-4-2-9(6-11(13)15)8-19-14-5-3-10(16)7-12(14)17/h2-7H,8H2,1H3
InChIKeyDINGVFRNOXSGKI-UHFFFAOYSA-N
MW345.21 g/mol
LogP5.03
Rot. Bonds4

About 1-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-2,4-difluorobenzene

1-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-2,4-difluorobenzene (PubChem CID 60673345) has the molecular formula C14H11BrF2OS and a molecular weight of 345.21 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-2,4-difluorobenzene
PubChem CID60673345
Molecular FormulaC14H11BrF2OS
Molecular Weight345.21 g/mol
Exact Mass343.97
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-2,4-difluorobenzene
SMILESCOc1ccc(CSc2ccc(F)cc2F)cc1Br
InChIInChI=1S/C14H11BrF2OS/c1-18-13-4-2-9(6-11(13)15)8-19-14-5-3-10(16)7-12(14)17/h2-7H,8H2,1H3
InChIKeyDINGVFRNOXSGKI-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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-2,4-difluorobenzene?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-2,4-difluorobenzene (CID 60673345) is 1-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-2,4-difluorobenzene is COc1ccc(CSc2ccc(F)cc2F)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-2,4-difluorobenzene?
The InChIKey is DINGVFRNOXSGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2OS/c1-18-13-4-2-9(6-11(13)15)8-19-14-5-3-10(16)7-12(14)17/h2-7H,8H2,1H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-2,4-difluorobenzene?
1-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-2,4-difluorobenzene 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-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-2,4-difluorobenzene is sourced from PubChem (CID 60673345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).