2-(3-phenylmethoxycyclobutyl)sulfanylpyridine-4-carbonitrile

C17H16N2OS — CID 146092439

IUPAC2-(3-phenylmethoxycyclobutyl)sulfanylpyridine-4-carbonitrile
SMILESN#Cc1ccnc(SC2CC(OCc3ccccc3)C2)c1
InChIInChI=1S/C17H16N2OS/c18-11-14-6-7-19-17(8-14)21-16-9-15(10-16)20-12-13-4-2-1-3-5-13/h1-8,15-16H,9-10,12H2
InChIKeyRUZUVWWYQMETNU-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.79
Rot. Bonds5

About 2-(3-phenylmethoxycyclobutyl)sulfanylpyridine-4-carbonitrile

2-(3-phenylmethoxycyclobutyl)sulfanylpyridine-4-carbonitrile (PubChem CID 146092439) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-(3-phenylmethoxycyclobutyl)sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(3-phenylmethoxycyclobutyl)sulfanylpyridine-4-carbonitrile
PubChem CID146092439
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name2-(3-phenylmethoxycyclobutyl)sulfanylpyridine-4-carbonitrile
SMILESN#Cc1ccnc(SC2CC(OCc3ccccc3)C2)c1
InChIInChI=1S/C17H16N2OS/c18-11-14-6-7-19-17(8-14)21-16-9-15(10-16)20-12-13-4-2-1-3-5-13/h1-8,15-16H,9-10,12H2
InChIKeyRUZUVWWYQMETNU-UHFFFAOYSA-N
XLogP3.79
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylmethoxycyclobutyl)sulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-(3-phenylmethoxycyclobutyl)sulfanylpyridine-4-carbonitrile (CID 146092439) is 2-(3-phenylmethoxycyclobutyl)sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-(3-phenylmethoxycyclobutyl)sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-(3-phenylmethoxycyclobutyl)sulfanylpyridine-4-carbonitrile is N#Cc1ccnc(SC2CC(OCc3ccccc3)C2)c1.
What is the InChIKey of 2-(3-phenylmethoxycyclobutyl)sulfanylpyridine-4-carbonitrile?
The InChIKey is RUZUVWWYQMETNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c18-11-14-6-7-19-17(8-14)21-16-9-15(10-16)20-12-13-4-2-1-3-5-13/h1-8,15-16H,9-10,12H2.
What are the key properties of 2-(3-phenylmethoxycyclobutyl)sulfanylpyridine-4-carbonitrile?
2-(3-phenylmethoxycyclobutyl)sulfanylpyridine-4-carbonitrile has a molecular weight of 296.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylmethoxycyclobutyl)sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 146092439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).