2-bromo-1-(difluoromethylsulfanyl)-4-methoxybenzene

C8H7BrF2OS — CID 150172690

IUPAC2-bromo-1-(difluoromethylsulfanyl)-4-methoxybenzene
SMILESCOc1ccc(SC(F)F)c(Br)c1
InChIInChI=1S/C8H7BrF2OS/c1-12-5-2-3-7(6(9)4-5)13-8(10)11/h2-4,8H,1H3
InChIKeyFJTIJEVUXODTME-UHFFFAOYSA-N
MW269.11 g/mol
LogP3.77
Rot. Bonds3

About 2-bromo-1-(difluoromethylsulfanyl)-4-methoxybenzene

2-bromo-1-(difluoromethylsulfanyl)-4-methoxybenzene (PubChem CID 150172690) has the molecular formula C8H7BrF2OS and a molecular weight of 269.11 g/mol. Its IUPAC name is 2-bromo-1-(difluoromethylsulfanyl)-4-methoxybenzene.

Molecular Properties

Compound Name2-bromo-1-(difluoromethylsulfanyl)-4-methoxybenzene
PubChem CID150172690
Molecular FormulaC8H7BrF2OS
Molecular Weight269.11 g/mol
Exact Mass267.94
IUPAC Name2-bromo-1-(difluoromethylsulfanyl)-4-methoxybenzene
SMILESCOc1ccc(SC(F)F)c(Br)c1
InChIInChI=1S/C8H7BrF2OS/c1-12-5-2-3-7(6(9)4-5)13-8(10)11/h2-4,8H,1H3
InChIKeyFJTIJEVUXODTME-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.11
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(difluoromethylsulfanyl)-4-methoxybenzene?
The IUPAC name of 2-bromo-1-(difluoromethylsulfanyl)-4-methoxybenzene (CID 150172690) is 2-bromo-1-(difluoromethylsulfanyl)-4-methoxybenzene.
What is the SMILES notation for 2-bromo-1-(difluoromethylsulfanyl)-4-methoxybenzene?
The canonical SMILES for 2-bromo-1-(difluoromethylsulfanyl)-4-methoxybenzene is COc1ccc(SC(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-1-(difluoromethylsulfanyl)-4-methoxybenzene?
The InChIKey is FJTIJEVUXODTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2OS/c1-12-5-2-3-7(6(9)4-5)13-8(10)11/h2-4,8H,1H3.
What are the key properties of 2-bromo-1-(difluoromethylsulfanyl)-4-methoxybenzene?
2-bromo-1-(difluoromethylsulfanyl)-4-methoxybenzene has a molecular weight of 269.11 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(difluoromethylsulfanyl)-4-methoxybenzene is sourced from PubChem (CID 150172690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).