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

C15H16F2O3S — CID 171947702

IUPAC[3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1cccc(C(F)F)c1)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C15H16F2O3S/c16-15(17)10-3-1-2-9(6-10)14(18)11-7-12-4-5-13(8-11)21(12,19)20/h1-3,6,11-13,15H,4-5,7-8H2
InChIKeyXCUUUMHWMLJYTC-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.16
Rot. Bonds3

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

[3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171947702) has the molecular formula C15H16F2O3S and a molecular weight of 314.35 g/mol. Its IUPAC name is [3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name[3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171947702
Molecular FormulaC15H16F2O3S
Molecular Weight314.35 g/mol
Exact Mass314.08
IUPAC Name[3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1cccc(C(F)F)c1)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C15H16F2O3S/c16-15(17)10-3-1-2-9(6-10)14(18)11-7-12-4-5-13(8-11)21(12,19)20/h1-3,6,11-13,15H,4-5,7-8H2
InChIKeyXCUUUMHWMLJYTC-UHFFFAOYSA-N
XLogP3.16
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone with MolForge

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Related Compounds

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-propan-2-ylphenyl)methanone
CID 171947850
[3-(difluoromethyl)phenyl]-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171947712
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-(3-propan-2-ylphenyl)methanone
CID 171947769
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone
CID 171943279
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 171949843
3-(difluoromethyl)benzoyl chloride
CID 58552883
[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)-(4-fluoro-3-methoxyphenyl)methanone
CID 171947261
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone
CID 171949893
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone
CID 171950536
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(difluoromethyl)phenyl]methanone
CID 171947714
(4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171941245

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of [3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171947702) is [3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for [3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for [3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone is O=C(c1cccc(C(F)F)c1)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of [3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is XCUUUMHWMLJYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O3S/c16-15(17)10-3-1-2-9(6-10)14(18)11-7-12-4-5-13(8-11)21(12,19)20/h1-3,6,11-13,15H,4-5,7-8H2.
What are the key properties of [3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
[3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 314.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171947702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).