1-[4-bromo-3-(2,2-difluoroethoxy)phenyl]-2-methylsulfanylethanone

C11H11BrF2O2S — CID 57069379

IUPAC1-[4-bromo-3-(2,2-difluoroethoxy)phenyl]-2-methylsulfanylethanone
SMILESCSCC(=O)c1ccc(Br)c(OCC(F)F)c1
InChIInChI=1S/C11H11BrF2O2S/c1-17-6-9(15)7-2-3-8(12)10(4-7)16-5-11(13)14/h2-4,11H,5-6H2,1H3
InChIKeyGKCPTHVOVSGRME-UHFFFAOYSA-N
MW325.17 g/mol
LogP3.64
Rot. Bonds6

About 1-[4-bromo-3-(2,2-difluoroethoxy)phenyl]-2-methylsulfanylethanone

1-[4-bromo-3-(2,2-difluoroethoxy)phenyl]-2-methylsulfanylethanone (PubChem CID 57069379) has the molecular formula C11H11BrF2O2S and a molecular weight of 325.17 g/mol. Its IUPAC name is 1-[4-bromo-3-(2,2-difluoroethoxy)phenyl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[4-bromo-3-(2,2-difluoroethoxy)phenyl]-2-methylsulfanylethanone
PubChem CID57069379
Molecular FormulaC11H11BrF2O2S
Molecular Weight325.17 g/mol
Exact Mass323.96
IUPAC Name1-[4-bromo-3-(2,2-difluoroethoxy)phenyl]-2-methylsulfanylethanone
SMILESCSCC(=O)c1ccc(Br)c(OCC(F)F)c1
InChIInChI=1S/C11H11BrF2O2S/c1-17-6-9(15)7-2-3-8(12)10(4-7)16-5-11(13)14/h2-4,11H,5-6H2,1H3
InChIKeyGKCPTHVOVSGRME-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(2,2-difluoroethoxy)phenyl]-2-methylsulfanylethanone?
The IUPAC name of 1-[4-bromo-3-(2,2-difluoroethoxy)phenyl]-2-methylsulfanylethanone (CID 57069379) is 1-[4-bromo-3-(2,2-difluoroethoxy)phenyl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[4-bromo-3-(2,2-difluoroethoxy)phenyl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[4-bromo-3-(2,2-difluoroethoxy)phenyl]-2-methylsulfanylethanone is CSCC(=O)c1ccc(Br)c(OCC(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(2,2-difluoroethoxy)phenyl]-2-methylsulfanylethanone?
The InChIKey is GKCPTHVOVSGRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2S/c1-17-6-9(15)7-2-3-8(12)10(4-7)16-5-11(13)14/h2-4,11H,5-6H2,1H3.
What are the key properties of 1-[4-bromo-3-(2,2-difluoroethoxy)phenyl]-2-methylsulfanylethanone?
1-[4-bromo-3-(2,2-difluoroethoxy)phenyl]-2-methylsulfanylethanone has a molecular weight of 325.17 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(2,2-difluoroethoxy)phenyl]-2-methylsulfanylethanone is sourced from PubChem (CID 57069379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).