2,2,2-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone

C10H14F3NOS — CID 90616053

IUPAC2,2,2-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCSC1CC2CCC(C1)N2C(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NOS/c1-16-8-4-6-2-3-7(5-8)14(6)9(15)10(11,12)13/h6-8H,2-5H2,1H3
InChIKeyWREDPZMZNKNKJU-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.43
Rot. Bonds1

About 2,2,2-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone

2,2,2-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone (PubChem CID 90616053) has the molecular formula C10H14F3NOS and a molecular weight of 253.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
PubChem CID90616053
Molecular FormulaC10H14F3NOS
Molecular Weight253.29 g/mol
Exact Mass253.07
IUPAC Name2,2,2-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCSC1CC2CCC(C1)N2C(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NOS/c1-16-8-4-6-2-3-7(5-8)14(6)9(15)10(11,12)13/h6-8H,2-5H2,1H3
InChIKeyWREDPZMZNKNKJU-UHFFFAOYSA-N
XLogP2.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone (CID 90616053) is 2,2,2-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone is CSC1CC2CCC(C1)N2C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The InChIKey is WREDPZMZNKNKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NOS/c1-16-8-4-6-2-3-7(5-8)14(6)9(15)10(11,12)13/h6-8H,2-5H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
2,2,2-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone has a molecular weight of 253.29 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone is sourced from PubChem (CID 90616053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).