4-bromo-7-(difluoromethylsulfanyl)-2,3-dihydroinden-1-one

C10H7BrF2OS — CID 164883178

IUPAC4-bromo-7-(difluoromethylsulfanyl)-2,3-dihydroinden-1-one
SMILESO=C1CCc2c(Br)ccc(SC(F)F)c21
InChIInChI=1S/C10H7BrF2OS/c11-6-2-4-8(15-10(12)13)9-5(6)1-3-7(9)14/h2,4,10H,1,3H2
InChIKeyUVEBEXJTYDLHRP-UHFFFAOYSA-N
MW293.13 g/mol
LogP3.89
Rot. Bonds2

About 4-bromo-7-(difluoromethylsulfanyl)-2,3-dihydroinden-1-one

4-bromo-7-(difluoromethylsulfanyl)-2,3-dihydroinden-1-one (PubChem CID 164883178) has the molecular formula C10H7BrF2OS and a molecular weight of 293.13 g/mol. Its IUPAC name is 4-bromo-7-(difluoromethylsulfanyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-bromo-7-(difluoromethylsulfanyl)-2,3-dihydroinden-1-one
PubChem CID164883178
Molecular FormulaC10H7BrF2OS
Molecular Weight293.13 g/mol
Exact Mass291.94
IUPAC Name4-bromo-7-(difluoromethylsulfanyl)-2,3-dihydroinden-1-one
SMILESO=C1CCc2c(Br)ccc(SC(F)F)c21
InChIInChI=1S/C10H7BrF2OS/c11-6-2-4-8(15-10(12)13)9-5(6)1-3-7(9)14/h2,4,10H,1,3H2
InChIKeyUVEBEXJTYDLHRP-UHFFFAOYSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.13
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-(difluoromethylsulfanyl)-2,3-dihydroinden-1-one?
The IUPAC name of 4-bromo-7-(difluoromethylsulfanyl)-2,3-dihydroinden-1-one (CID 164883178) is 4-bromo-7-(difluoromethylsulfanyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-bromo-7-(difluoromethylsulfanyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 4-bromo-7-(difluoromethylsulfanyl)-2,3-dihydroinden-1-one is O=C1CCc2c(Br)ccc(SC(F)F)c21.
What is the InChIKey of 4-bromo-7-(difluoromethylsulfanyl)-2,3-dihydroinden-1-one?
The InChIKey is UVEBEXJTYDLHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2OS/c11-6-2-4-8(15-10(12)13)9-5(6)1-3-7(9)14/h2,4,10H,1,3H2.
What are the key properties of 4-bromo-7-(difluoromethylsulfanyl)-2,3-dihydroinden-1-one?
4-bromo-7-(difluoromethylsulfanyl)-2,3-dihydroinden-1-one has a molecular weight of 293.13 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-(difluoromethylsulfanyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 164883178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).