1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone

C16H17F3O4S — CID 171942829

IUPAC1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C16H17F3O4S/c17-16(18,19)23-12-3-1-10(2-4-12)7-15(20)11-8-13-5-6-14(9-11)24(13,21)22/h1-4,11,13-14H,5-9H2
InChIKeyGRWVBBSZPNYESQ-UHFFFAOYSA-N
MW362.37 g/mol
LogP3.05
Rot. Bonds4

About 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone

1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 171942829) has the molecular formula C16H17F3O4S and a molecular weight of 362.37 g/mol. Its IUPAC name is 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID171942829
Molecular FormulaC16H17F3O4S
Molecular Weight362.37 g/mol
Exact Mass362.08
IUPAC Name1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C16H17F3O4S/c17-16(18,19)23-12-3-1-10(2-4-12)7-15(20)11-8-13-5-6-14(9-11)24(13,21)22/h1-4,11,13-14H,5-9H2
InChIKeyGRWVBBSZPNYESQ-UHFFFAOYSA-N
XLogP3.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone with MolForge

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Related Compounds

1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 62620228
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 115336214
1-(oxan-4-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 65329809
1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 114968084
1-(oxolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 65330397
1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 171942839
1-(cyclopentylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-one
CID 116558957
2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 16790000
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
1-[(2R,4R)-1-(2-chlorophenyl)sulfonyl-2-(hydroxymethyl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 58190429
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939442
acetic acid;2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 174644977

Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 171942829) is 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone is O=C(Cc1ccc(OC(F)(F)F)cc1)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is GRWVBBSZPNYESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O4S/c17-16(18,19)23-12-3-1-10(2-4-12)7-15(20)11-8-13-5-6-14(9-11)24(13,21)22/h1-4,11,13-14H,5-9H2.
What are the key properties of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 362.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 171942829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).