(2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone

C15H16F2O3S — CID 171947652

IUPAC(2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1cc(C(=O)C2CC3CCC(C2)S3(=O)=O)c(F)cc1F
InChIInChI=1S/C15H16F2O3S/c1-8-4-12(14(17)7-13(8)16)15(18)9-5-10-2-3-11(6-9)21(10,19)20/h4,7,9-11H,2-3,5-6H2,1H3
InChIKeyTVNGQZNBPYLRPH-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.81
Rot. Bonds2

About (2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone

(2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171947652) has the molecular formula C15H16F2O3S and a molecular weight of 314.35 g/mol. Its IUPAC name is (2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171947652
Molecular FormulaC15H16F2O3S
Molecular Weight314.35 g/mol
Exact Mass314.08
IUPAC Name(2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1cc(C(=O)C2CC3CCC(C2)S3(=O)=O)c(F)cc1F
InChIInChI=1S/C15H16F2O3S/c1-8-4-12(14(17)7-13(8)16)15(18)9-5-10-2-3-11(6-9)21(10,19)20/h4,7,9-11H,2-3,5-6H2,1H3
InChIKeyTVNGQZNBPYLRPH-UHFFFAOYSA-N
XLogP2.81
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone with MolForge

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Related Compounds

(2,4-difluoro-5-methylphenyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171947649
8-azabicyclo[3.2.1]octan-3-yl-(2,4-difluoro-5-methylphenyl)methanone
CID 171947643
3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile
CID 171946742
(2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171944535
(4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940539
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(6-fluoro-2-methyl-3-pyridinyl)methanone
CID 171943861
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 171949843
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 171949468
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2,3,4,5,6-pentafluorophenyl)methanone
CID 171949743
(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
[2-(cyclopropylmethoxy)-5-fluorophenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171943229

Frequently Asked Questions

What is the IUPAC name of (2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171947652) is (2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone is Cc1cc(C(=O)C2CC3CCC(C2)S3(=O)=O)c(F)cc1F.
What is the InChIKey of (2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is TVNGQZNBPYLRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O3S/c1-8-4-12(14(17)7-13(8)16)15(18)9-5-10-2-3-11(6-9)21(10,19)20/h4,7,9-11H,2-3,5-6H2,1H3.
What are the key properties of (2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
(2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 314.35 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171947652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).