3-(3-methylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

C14H18O3S — CID 171965040

IUPAC3-(3-methylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESCc1cccc(C2(O)CC3CCC(C2)S3(=O)=O)c1
InChIInChI=1S/C14H18O3S/c1-10-3-2-4-11(7-10)14(15)8-12-5-6-13(9-14)18(12,16)17/h2-4,7,12-13,15H,5-6,8-9H2,1H3
InChIKeyPHJNPALRKBSYFZ-UHFFFAOYSA-N
MW266.36 g/mol
LogP1.92
Rot. Bonds1

About 3-(3-methylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

3-(3-methylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171965040) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-(3-methylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(3-methylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171965040
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name3-(3-methylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESCc1cccc(C2(O)CC3CCC(C2)S3(=O)=O)c1
InChIInChI=1S/C14H18O3S/c1-10-3-2-4-11(7-10)14(15)8-12-5-6-13(9-14)18(12,16)17/h2-4,7,12-13,15H,5-6,8-9H2,1H3
InChIKeyPHJNPALRKBSYFZ-UHFFFAOYSA-N
XLogP1.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171958423
3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171962349
1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile
CID 171962732
3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171961231
3-(3-fluoro-4-methoxyphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171961617
1-(3-methylphenyl)-3-propan-2-ylcyclohexan-1-ol
CID 107449876
3-(2,1,3-benzoxadiazol-5-yl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171959878
2-methyl-1-(3-methylphenyl)cyclopropan-1-ol
CID 79332542
3-[3,5-bis(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171953846
3-imidazo[1,2-a]pyridin-7-yl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171959903
4-ethyl-1-(3-methylphenyl)cycloheptan-1-ol
CID 65085535
3-(3-fluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171959029

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(3-methylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171965040) is 3-(3-methylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(3-methylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(3-methylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is Cc1cccc(C2(O)CC3CCC(C2)S3(=O)=O)c1.
What is the InChIKey of 3-(3-methylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is PHJNPALRKBSYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-10-3-2-4-11(7-10)14(15)8-12-5-6-13(9-14)18(12,16)17/h2-4,7,12-13,15H,5-6,8-9H2,1H3.
What are the key properties of 3-(3-methylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
3-(3-methylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 266.36 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171965040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).