2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile

C16H17NO3S — CID 171939780

IUPAC2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
SMILESCOc1ccc(C(=O)C2CC3CCC(C2)S3=O)cc1C#N
InChIInChI=1S/C16H17NO3S/c1-20-15-5-2-10(6-12(15)9-17)16(18)11-7-13-3-4-14(8-11)21(13)19/h2,5-6,11,13-14H,3-4,7-8H2,1H3
InChIKeyCXUZNJMLOBXHLR-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.44
Rot. Bonds3

About 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile

2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile (PubChem CID 171939780) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
PubChem CID171939780
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
SMILESCOc1ccc(C(=O)C2CC3CCC(C2)S3=O)cc1C#N
InChIInChI=1S/C16H17NO3S/c1-20-15-5-2-10(6-12(15)9-17)16(18)11-7-13-3-4-14(8-11)21(13)19/h2,5-6,11,13-14H,3-4,7-8H2,1H3
InChIKeyCXUZNJMLOBXHLR-UHFFFAOYSA-N
XLogP2.44
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The IUPAC name of 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile (CID 171939780) is 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile.
What is the SMILES notation for 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The canonical SMILES for 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile is COc1ccc(C(=O)C2CC3CCC(C2)S3=O)cc1C#N.
What is the InChIKey of 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The InChIKey is CXUZNJMLOBXHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-20-15-5-2-10(6-12(15)9-17)16(18)11-7-13-3-4-14(8-11)21(13)19/h2,5-6,11,13-14H,3-4,7-8H2,1H3.
What are the key properties of 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile has a molecular weight of 303.38 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile is sourced from PubChem (CID 171939780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).