4-bromo-2-(3,3-difluorocyclobutyl)sulfanyl-1-methoxybenzene

C11H11BrF2OS — CID 156543234

IUPAC4-bromo-2-(3,3-difluorocyclobutyl)sulfanyl-1-methoxybenzene
SMILESCOc1ccc(Br)cc1SC1CC(F)(F)C1
InChIInChI=1S/C11H11BrF2OS/c1-15-9-3-2-7(12)4-10(9)16-8-5-11(13,14)6-8/h2-4,8H,5-6H2,1H3
InChIKeyNGUJYWSXOXWYKX-UHFFFAOYSA-N
MW309.18 g/mol
LogP4.35
Rot. Bonds3

About 4-bromo-2-(3,3-difluorocyclobutyl)sulfanyl-1-methoxybenzene

4-bromo-2-(3,3-difluorocyclobutyl)sulfanyl-1-methoxybenzene (PubChem CID 156543234) has the molecular formula C11H11BrF2OS and a molecular weight of 309.18 g/mol. Its IUPAC name is 4-bromo-2-(3,3-difluorocyclobutyl)sulfanyl-1-methoxybenzene.

Molecular Properties

Compound Name4-bromo-2-(3,3-difluorocyclobutyl)sulfanyl-1-methoxybenzene
PubChem CID156543234
Molecular FormulaC11H11BrF2OS
Molecular Weight309.18 g/mol
Exact Mass307.97
IUPAC Name4-bromo-2-(3,3-difluorocyclobutyl)sulfanyl-1-methoxybenzene
SMILESCOc1ccc(Br)cc1SC1CC(F)(F)C1
InChIInChI=1S/C11H11BrF2OS/c1-15-9-3-2-7(12)4-10(9)16-8-5-11(13,14)6-8/h2-4,8H,5-6H2,1H3
InChIKeyNGUJYWSXOXWYKX-UHFFFAOYSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.18
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,3-difluorocyclobutyl)sulfanyl-1-methoxybenzene?
The IUPAC name of 4-bromo-2-(3,3-difluorocyclobutyl)sulfanyl-1-methoxybenzene (CID 156543234) is 4-bromo-2-(3,3-difluorocyclobutyl)sulfanyl-1-methoxybenzene.
What is the SMILES notation for 4-bromo-2-(3,3-difluorocyclobutyl)sulfanyl-1-methoxybenzene?
The canonical SMILES for 4-bromo-2-(3,3-difluorocyclobutyl)sulfanyl-1-methoxybenzene is COc1ccc(Br)cc1SC1CC(F)(F)C1.
What is the InChIKey of 4-bromo-2-(3,3-difluorocyclobutyl)sulfanyl-1-methoxybenzene?
The InChIKey is NGUJYWSXOXWYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2OS/c1-15-9-3-2-7(12)4-10(9)16-8-5-11(13,14)6-8/h2-4,8H,5-6H2,1H3.
What are the key properties of 4-bromo-2-(3,3-difluorocyclobutyl)sulfanyl-1-methoxybenzene?
4-bromo-2-(3,3-difluorocyclobutyl)sulfanyl-1-methoxybenzene has a molecular weight of 309.18 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,3-difluorocyclobutyl)sulfanyl-1-methoxybenzene is sourced from PubChem (CID 156543234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).