1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone

C11H8F6OS — CID 141086013

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone
SMILESCSCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F6OS/c1-19-5-9(18)6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-4H,5H2,1H3
InChIKeyADZNBILBFTYMSO-UHFFFAOYSA-N
MW302.24 g/mol
LogP4.27
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone

1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone (PubChem CID 141086013) has the molecular formula C11H8F6OS and a molecular weight of 302.24 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone
PubChem CID141086013
Molecular FormulaC11H8F6OS
Molecular Weight302.24 g/mol
Exact Mass302.02
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone
SMILESCSCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F6OS/c1-19-5-9(18)6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-4H,5H2,1H3
InChIKeyADZNBILBFTYMSO-UHFFFAOYSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone (CID 141086013) is 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone is CSCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone?
The InChIKey is ADZNBILBFTYMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6OS/c1-19-5-9(18)6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-4H,5H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone?
1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone has a molecular weight of 302.24 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone is sourced from PubChem (CID 141086013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).