3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile

C13H11N3OS — CID 43290058

IUPAC3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile
SMILESN#Cc1cccc(OCCSc2ncccn2)c1
InChIInChI=1S/C13H11N3OS/c14-10-11-3-1-4-12(9-11)17-7-8-18-13-15-5-2-6-16-13/h1-6,9H,7-8H2
InChIKeyHPOFAFZWBSMOQE-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.52
Rot. Bonds5

About 3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile

3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile (PubChem CID 43290058) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile.

Molecular Properties

Compound Name3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile
PubChem CID43290058
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile
SMILESN#Cc1cccc(OCCSc2ncccn2)c1
InChIInChI=1S/C13H11N3OS/c14-10-11-3-1-4-12(9-11)17-7-8-18-13-15-5-2-6-16-13/h1-6,9H,7-8H2
InChIKeyHPOFAFZWBSMOQE-UHFFFAOYSA-N
XLogP2.52
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine
CID 47095301
2-[2-(3-bromophenoxy)ethylsulfanyl]pyrimidine
CID 2086774
3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305653
3-(3-pyrazin-2-ylsulfanylpropoxy)benzonitrile
CID 55249089
3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 43289920
3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile
CID 60515102
3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
CID 47288425
2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine
CID 2184843
3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 60516481
3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile
CID 63539105
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile?
The IUPAC name of 3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile (CID 43290058) is 3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile.
What is the SMILES notation for 3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile?
The canonical SMILES for 3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile is N#Cc1cccc(OCCSc2ncccn2)c1.
What is the InChIKey of 3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile?
The InChIKey is HPOFAFZWBSMOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c14-10-11-3-1-4-12(9-11)17-7-8-18-13-15-5-2-6-16-13/h1-6,9H,7-8H2.
What are the key properties of 3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile?
3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile has a molecular weight of 257.32 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile is sourced from PubChem (CID 43290058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).