2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile

C14H13N3OS — CID 63696759

IUPAC2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile
SMILESN#Cc1ccccc1OCCCSc1ccncn1
InChIInChI=1S/C14H13N3OS/c15-10-12-4-1-2-5-13(12)18-8-3-9-19-14-6-7-16-11-17-14/h1-2,4-7,11H,3,8-9H2
InChIKeyWNURAHFRHREMRJ-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.91
Rot. Bonds6

About 2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile

2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile (PubChem CID 63696759) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile.

Molecular Properties

Compound Name2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile
PubChem CID63696759
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile
SMILESN#Cc1ccccc1OCCCSc1ccncn1
InChIInChI=1S/C14H13N3OS/c15-10-12-4-1-2-5-13(12)18-8-3-9-19-14-6-7-16-11-17-14/h1-2,4-7,11H,3,8-9H2
InChIKeyWNURAHFRHREMRJ-UHFFFAOYSA-N
XLogP2.91
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.91
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-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62269087
2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305822
2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile
CID 63856464
2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
CID 43290130
2-[3-(2,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290144
2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290124
2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile
CID 106922528
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]benzonitrile
CID 43289948
1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone
CID 63696062
4-pyrimidin-4-ylsulfanylbutan-1-amine
CID 63698533
2-(5-chloropentoxy)benzonitrile
CID 43348424

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile?
The IUPAC name of 2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile (CID 63696759) is 2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile.
What is the SMILES notation for 2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile?
The canonical SMILES for 2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile is N#Cc1ccccc1OCCCSc1ccncn1.
What is the InChIKey of 2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile?
The InChIKey is WNURAHFRHREMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c15-10-12-4-1-2-5-13(12)18-8-3-9-19-14-6-7-16-11-17-14/h1-2,4-7,11H,3,8-9H2.
What are the key properties of 2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile?
2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile has a molecular weight of 271.35 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile is sourced from PubChem (CID 63696759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).