(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone

C16H17F3O3S — CID 171949893

IUPAC(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(C(=O)C2CC3CCC(C2)S3(=O)=O)ccc1C(F)(F)F
InChIInChI=1S/C16H17F3O3S/c1-9-6-10(2-5-14(9)16(17,18)19)15(20)11-7-12-3-4-13(8-11)23(12,21)22/h2,5-6,11-13H,3-4,7-8H2,1H3
InChIKeyBQCKWZROCWHOKU-UHFFFAOYSA-N
MW346.37 g/mol
LogP3.55
Rot. Bonds2

About (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone (PubChem CID 171949893) has the molecular formula C16H17F3O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone
PubChem CID171949893
Molecular FormulaC16H17F3O3S
Molecular Weight346.37 g/mol
Exact Mass346.09
IUPAC Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(C(=O)C2CC3CCC(C2)S3(=O)=O)ccc1C(F)(F)F
InChIInChI=1S/C16H17F3O3S/c1-9-6-10(2-5-14(9)16(17,18)19)15(20)11-7-12-3-4-13(8-11)23(12,21)22/h2,5-6,11-13H,3-4,7-8H2,1H3
InChIKeyBQCKWZROCWHOKU-UHFFFAOYSA-N
XLogP3.55
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone (CID 171949893) is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone is Cc1cc(C(=O)C2CC3CCC(C2)S3(=O)=O)ccc1C(F)(F)F.
What is the InChIKey of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is BQCKWZROCWHOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O3S/c1-9-6-10(2-5-14(9)16(17,18)19)15(20)11-7-12-3-4-13(8-11)23(12,21)22/h2,5-6,11-13H,3-4,7-8H2,1H3.
What are the key properties of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone?
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 346.37 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 171949893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).