3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

C16H22O4S — CID 171954916

IUPAC3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(C)c(C2(O)CC3CCC(C2)S3(=O)=O)cc1C
InChIInChI=1S/C16H22O4S/c1-10-7-15(20-3)11(2)6-14(10)16(17)8-12-4-5-13(9-16)21(12,18)19/h6-7,12-13,17H,4-5,8-9H2,1-3H3
InChIKeyMUMNLBYLYOEUGS-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.24
Rot. Bonds2

About 3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171954916) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171954916
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(C)c(C2(O)CC3CCC(C2)S3(=O)=O)cc1C
InChIInChI=1S/C16H22O4S/c1-10-7-15(20-3)11(2)6-14(10)16(17)8-12-4-5-13(9-16)21(12,18)19/h6-7,12-13,17H,4-5,8-9H2,1-3H3
InChIKeyMUMNLBYLYOEUGS-UHFFFAOYSA-N
XLogP2.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171954925
3-(4-methoxy-2,5-dimethylphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171954908
1-(4-methoxy-2,5-dimethylphenyl)-3-propan-2-ylcyclobutan-1-ol
CID 103564078
3-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile
CID 171953971
3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171962349
3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963963
3-(3-fluoro-4-methoxyphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171961617
2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile
CID 171953896
3-(3-methoxy-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171957711
3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171955064
3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171961552
3-[4-methoxy-3-(trifluoromethyl)phenyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171957019

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171954916) is 3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is COc1cc(C)c(C2(O)CC3CCC(C2)S3(=O)=O)cc1C.
What is the InChIKey of 3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is MUMNLBYLYOEUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-10-7-15(20-3)11(2)6-14(10)16(17)8-12-4-5-13(9-16)21(12,18)19/h6-7,12-13,17H,4-5,8-9H2,1-3H3.
What are the key properties of 3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 310.42 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171954916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).