3-methylsulfanyl-8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octane

C16H20F3NO2S2 — CID 90616201

IUPAC3-methylsulfanyl-8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octane
SMILESCSC1CC2CCC(C1)N2S(=O)(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO2S2/c1-23-15-8-13-6-7-14(9-15)20(13)24(21,22)10-11-2-4-12(5-3-11)16(17,18)19/h2-5,13-15H,6-10H2,1H3
InChIKeyBCLYYWKYGJXWKA-UHFFFAOYSA-N
MW379.47 g/mol
LogP3.89
Rot. Bonds4

About 3-methylsulfanyl-8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octane

3-methylsulfanyl-8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octane (PubChem CID 90616201) has the molecular formula C16H20F3NO2S2 and a molecular weight of 379.47 g/mol. Its IUPAC name is 3-methylsulfanyl-8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-methylsulfanyl-8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octane
PubChem CID90616201
Molecular FormulaC16H20F3NO2S2
Molecular Weight379.47 g/mol
Exact Mass379.09
IUPAC Name3-methylsulfanyl-8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octane
SMILESCSC1CC2CCC(C1)N2S(=O)(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO2S2/c1-23-15-8-13-6-7-14(9-15)20(13)24(21,22)10-11-2-4-12(5-3-11)16(17,18)19/h2-5,13-15H,6-10H2,1H3
InChIKeyBCLYYWKYGJXWKA-UHFFFAOYSA-N
XLogP3.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-methylsulfanyl-8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octane (CID 90616201) is 3-methylsulfanyl-8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-methylsulfanyl-8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-methylsulfanyl-8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octane is CSC1CC2CCC(C1)N2S(=O)(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methylsulfanyl-8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is BCLYYWKYGJXWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2S2/c1-23-15-8-13-6-7-14(9-15)20(13)24(21,22)10-11-2-4-12(5-3-11)16(17,18)19/h2-5,13-15H,6-10H2,1H3.
What are the key properties of 3-methylsulfanyl-8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octane?
3-methylsulfanyl-8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 379.47 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 90616201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).