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

C14H11BrF2OS — CID 60675113

IUPAC2-bromo-4-[(2,5-difluorophenyl)sulfanylmethyl]-1-methoxybenzene
SMILESCOc1ccc(CSc2cc(F)ccc2F)cc1Br
InChIInChI=1S/C14H11BrF2OS/c1-18-13-5-2-9(6-11(13)15)8-19-14-7-10(16)3-4-12(14)17/h2-7H,8H2,1H3
InChIKeyLXDAPXCGPYSBHU-UHFFFAOYSA-N
MW345.21 g/mol
LogP5.03
Rot. Bonds4

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

2-bromo-4-[(2,5-difluorophenyl)sulfanylmethyl]-1-methoxybenzene (PubChem CID 60675113) has the molecular formula C14H11BrF2OS and a molecular weight of 345.21 g/mol. Its IUPAC name is 2-bromo-4-[(2,5-difluorophenyl)sulfanylmethyl]-1-methoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[(2,5-difluorophenyl)sulfanylmethyl]-1-methoxybenzene
PubChem CID60675113
Molecular FormulaC14H11BrF2OS
Molecular Weight345.21 g/mol
Exact Mass343.97
IUPAC Name2-bromo-4-[(2,5-difluorophenyl)sulfanylmethyl]-1-methoxybenzene
SMILESCOc1ccc(CSc2cc(F)ccc2F)cc1Br
InChIInChI=1S/C14H11BrF2OS/c1-18-13-5-2-9(6-11(13)15)8-19-14-7-10(16)3-4-12(14)17/h2-7H,8H2,1H3
InChIKeyLXDAPXCGPYSBHU-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 2-bromo-4-[(2,5-difluorophenyl)sulfanylmethyl]-1-methoxybenzene?
The IUPAC name of 2-bromo-4-[(2,5-difluorophenyl)sulfanylmethyl]-1-methoxybenzene (CID 60675113) is 2-bromo-4-[(2,5-difluorophenyl)sulfanylmethyl]-1-methoxybenzene.
What is the SMILES notation for 2-bromo-4-[(2,5-difluorophenyl)sulfanylmethyl]-1-methoxybenzene?
The canonical SMILES for 2-bromo-4-[(2,5-difluorophenyl)sulfanylmethyl]-1-methoxybenzene is COc1ccc(CSc2cc(F)ccc2F)cc1Br.
What is the InChIKey of 2-bromo-4-[(2,5-difluorophenyl)sulfanylmethyl]-1-methoxybenzene?
The InChIKey is LXDAPXCGPYSBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2OS/c1-18-13-5-2-9(6-11(13)15)8-19-14-7-10(16)3-4-12(14)17/h2-7H,8H2,1H3.
What are the key properties of 2-bromo-4-[(2,5-difluorophenyl)sulfanylmethyl]-1-methoxybenzene?
2-bromo-4-[(2,5-difluorophenyl)sulfanylmethyl]-1-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 2-bromo-4-[(2,5-difluorophenyl)sulfanylmethyl]-1-methoxybenzene is sourced from PubChem (CID 60675113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).