3-(4-butylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

C17H24O3S — CID 171955409

IUPAC3-(4-butylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESCCCCc1ccc(C2(O)CC3CCC(C2)S3(=O)=O)cc1
InChIInChI=1S/C17H24O3S/c1-2-3-4-13-5-7-14(8-6-13)17(18)11-15-9-10-16(12-17)21(15,19)20/h5-8,15-16,18H,2-4,9-12H2,1H3
InChIKeyASFBTYRYCBDHMI-UHFFFAOYSA-N
MW308.44 g/mol
LogP2.96
Rot. Bonds4

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

3-(4-butylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171955409) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is 3-(4-butylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(4-butylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171955409
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name3-(4-butylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESCCCCc1ccc(C2(O)CC3CCC(C2)S3(=O)=O)cc1
InChIInChI=1S/C17H24O3S/c1-2-3-4-13-5-7-14(8-6-13)17(18)11-15-9-10-16(12-17)21(15,19)20/h5-8,15-16,18H,2-4,9-12H2,1H3
InChIKeyASFBTYRYCBDHMI-UHFFFAOYSA-N
XLogP2.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-(4-butylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171955400
3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171957207
4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid
CID 23181686
butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986675
8-benzyl-3-(4-hexylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171957205
[4-hydroxy-4-(4-pentylphenyl)cyclohexyl] hydrogen carbonate
CID 67930268
1-[1-(4-butylphenyl)cyclopropyl]propan-1-one
CID 174432527
9H-fluoren-9-ylmethyl 3-(4-hexylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957214
1-(4-propylphenyl)cyclopentan-1-ol
CID 62802063
1-(4-propylphenyl)cyclobutan-1-ol
CID 79080570
3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171962349
4,4-dimethyl-1-(4-propylphenyl)cycloheptan-1-ol
CID 65085797

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(4-butylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171955409) is 3-(4-butylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(4-butylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(4-butylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is CCCCc1ccc(C2(O)CC3CCC(C2)S3(=O)=O)cc1.
What is the InChIKey of 3-(4-butylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is ASFBTYRYCBDHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c1-2-3-4-13-5-7-14(8-6-13)17(18)11-15-9-10-16(12-17)21(15,19)20/h5-8,15-16,18H,2-4,9-12H2,1H3.
What are the key properties of 3-(4-butylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
3-(4-butylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 308.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171955409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).