2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile

C15H17NO4S — CID 171953896

IUPAC2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C2(O)CC3CCC(C2)S3(=O)=O)c1
InChIInChI=1S/C15H17NO4S/c1-20-11-3-2-10(9-16)14(6-11)15(17)7-12-4-5-13(8-15)21(12,18)19/h2-3,6,12-13,17H,4-5,7-8H2,1H3
InChIKeyQLQZDQLRNSKXJJ-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.49
Rot. Bonds2

About 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile

2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile (PubChem CID 171953896) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile
PubChem CID171953896
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C2(O)CC3CCC(C2)S3(=O)=O)c1
InChIInChI=1S/C15H17NO4S/c1-20-11-3-2-10(9-16)14(6-11)15(17)7-12-4-5-13(8-15)21(12,18)19/h2-3,6,12-13,17H,4-5,7-8H2,1H3
InChIKeyQLQZDQLRNSKXJJ-UHFFFAOYSA-N
XLogP1.49
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile with MolForge

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Related Compounds

3-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile
CID 171953971
2-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile
CID 171953892
3-(3-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171958423
4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 171956735
3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171954916
3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171961231
3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171954925
2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile
CID 81298951
2-(aminomethyl)-4-methoxybenzonitrile
CID 22464511
4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171957931
2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile
CID 102632147
3-(5-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171961377

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile?
The IUPAC name of 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile (CID 171953896) is 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile?
The canonical SMILES for 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile is COc1ccc(C#N)c(C2(O)CC3CCC(C2)S3(=O)=O)c1.
What is the InChIKey of 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile?
The InChIKey is QLQZDQLRNSKXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-20-11-3-2-10(9-16)14(6-11)15(17)7-12-4-5-13(8-15)21(12,18)19/h2-3,6,12-13,17H,4-5,7-8H2,1H3.
What are the key properties of 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile?
2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile has a molecular weight of 307.37 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile is sourced from PubChem (CID 171953896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).