(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone

C15H14F4O3S — CID 171949468

IUPAC(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(F)c1C(F)(F)F)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C15H14F4O3S/c16-12-3-1-2-11(13(12)15(17,18)19)14(20)8-6-9-4-5-10(7-8)23(9,21)22/h1-3,8-10H,4-7H2
InChIKeyRWNLMKWDSWXGKE-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.38
Rot. Bonds2

About (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone (PubChem CID 171949468) has the molecular formula C15H14F4O3S and a molecular weight of 350.33 g/mol. Its IUPAC name is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone
PubChem CID171949468
Molecular FormulaC15H14F4O3S
Molecular Weight350.33 g/mol
Exact Mass350.06
IUPAC Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(F)c1C(F)(F)F)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C15H14F4O3S/c16-12-3-1-2-11(13(12)15(17,18)19)14(20)8-6-9-4-5-10(7-8)23(9,21)22/h1-3,8-10H,4-7H2
InChIKeyRWNLMKWDSWXGKE-UHFFFAOYSA-N
XLogP3.38
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171944535
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 171949302
2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171947627
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone
CID 171950536
3-[3-fluoro-2-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963642
3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile
CID 171946776
(2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947652
[2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947736
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone
CID 171941789
3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile
CID 171946742
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 171949677
3-fluoro-2-(trifluoromethyl)benzamide
CID 2774778

Frequently Asked Questions

What is the IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone (CID 171949468) is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(F)c1C(F)(F)F)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is RWNLMKWDSWXGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4O3S/c16-12-3-1-2-11(13(12)15(17,18)19)14(20)8-6-9-4-5-10(7-8)23(9,21)22/h1-3,8-10H,4-7H2.
What are the key properties of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone?
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 350.33 g/mol, XLogP of 3.38, 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-fluoro-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 171949468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).