3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

C15H19FO4S — CID 171955064

IUPAC3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(CC2(O)CC3CCC(C2)S3(=O)=O)cc1F
InChIInChI=1S/C15H19FO4S/c1-20-14-5-2-10(6-13(14)16)7-15(17)8-11-3-4-12(9-15)21(11,18)19/h2,5-6,11-12,17H,3-4,7-9H2,1H3
InChIKeyDQZKEJIKDMZIMF-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.85
Rot. Bonds3

About 3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171955064) has the molecular formula C15H19FO4S and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171955064
Molecular FormulaC15H19FO4S
Molecular Weight314.38 g/mol
Exact Mass314.10
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(CC2(O)CC3CCC(C2)S3(=O)=O)cc1F
InChIInChI=1S/C15H19FO4S/c1-20-14-5-2-10(6-13(14)16)7-15(17)8-11-3-4-12(9-15)21(11,18)19/h2,5-6,11-12,17H,3-4,7-9H2,1H3
InChIKeyDQZKEJIKDMZIMF-UHFFFAOYSA-N
XLogP1.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

3-(3-fluoro-4-methoxyphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171961617
3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171955063
1-[(3-fluoro-4-methoxyphenyl)methyl]cyclobutan-1-ol
CID 79080855
3-cyclopropyl-1-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexan-1-ol
CID 65154268
3-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylazetidin-3-ol
CID 83823334
1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dimethylcyclohexan-1-ol
CID 65154167
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexan-1-ol
CID 65149488
1-[(3-fluoro-4-methoxyphenyl)methyl]-2,4,4-trimethylcyclopentan-1-ol
CID 106663938
2-(3-fluoro-4-methoxyphenyl)-1-(1-methoxycyclobutyl)ethanone
CID 116706781
3-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylcyclopentan-1-amine
CID 116538891
3-cyclopropyl-1-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexan-1-amine
CID 64595828
1-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 63932273

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171955064) is 3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is COc1ccc(CC2(O)CC3CCC(C2)S3(=O)=O)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is DQZKEJIKDMZIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4S/c1-20-14-5-2-10(6-13(14)16)7-15(17)8-11-3-4-12(9-15)21(11,18)19/h2,5-6,11-12,17H,3-4,7-9H2,1H3.
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 314.38 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171955064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).