1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone

C15H12ClFOS — CID 171096419

IUPAC1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone
SMILESCC(=O)c1c(Cl)ccc(SCc2ccccc2)c1F
InChIInChI=1S/C15H12ClFOS/c1-10(18)14-12(16)7-8-13(15(14)17)19-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyIFELEMCKQCWQCO-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.97
Rot. Bonds4

About 1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone

1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone (PubChem CID 171096419) has the molecular formula C15H12ClFOS and a molecular weight of 294.78 g/mol. Its IUPAC name is 1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone
PubChem CID171096419
Molecular FormulaC15H12ClFOS
Molecular Weight294.78 g/mol
Exact Mass294.03
IUPAC Name1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone
SMILESCC(=O)c1c(Cl)ccc(SCc2ccccc2)c1F
InChIInChI=1S/C15H12ClFOS/c1-10(18)14-12(16)7-8-13(15(14)17)19-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyIFELEMCKQCWQCO-UHFFFAOYSA-N
XLogP4.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone?
The IUPAC name of 1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone (CID 171096419) is 1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone.
What is the SMILES notation for 1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone?
The canonical SMILES for 1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone is CC(=O)c1c(Cl)ccc(SCc2ccccc2)c1F.
What is the InChIKey of 1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone?
The InChIKey is IFELEMCKQCWQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFOS/c1-10(18)14-12(16)7-8-13(15(14)17)19-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of 1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone?
1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone has a molecular weight of 294.78 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone is sourced from PubChem (CID 171096419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).