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

C15H17NO4S — CID 171953971

IUPAC3-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1C1(O)CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C15H17NO4S/c1-20-14-5-2-10(9-16)6-13(14)15(17)7-11-3-4-12(8-15)21(11,18)19/h2,5-6,11-12,17H,3-4,7-8H2,1H3
InChIKeyDONBCUVUFTUORU-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.49
Rot. Bonds2

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

3-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile (PubChem CID 171953971) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile
PubChem CID171953971
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name3-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1C1(O)CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C15H17NO4S/c1-20-14-5-2-10(9-16)6-13(14)15(17)7-11-3-4-12(8-15)21(11,18)19/h2,5-6,11-12,17H,3-4,7-8H2,1H3
InChIKeyDONBCUVUFTUORU-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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile?
The IUPAC name of 3-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile (CID 171953971) is 3-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 3-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile?
The canonical SMILES for 3-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile is COc1ccc(C#N)cc1C1(O)CC2CCC(C1)S2(=O)=O.
What is the InChIKey of 3-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile?
The InChIKey is DONBCUVUFTUORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-20-14-5-2-10(9-16)6-13(14)15(17)7-11-3-4-12(8-15)21(11,18)19/h2,5-6,11-12,17H,3-4,7-8H2,1H3.
What are the key properties of 3-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile?
3-(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 3-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile is sourced from PubChem (CID 171953971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).