2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile

C14H14N2O2S — CID 106922528

IUPAC2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile
SMILESCc1coc(SCCCOc2ccccc2C#N)n1
InChIInChI=1S/C14H14N2O2S/c1-11-10-18-14(16-11)19-8-4-7-17-13-6-3-2-5-12(13)9-15/h2-3,5-6,10H,4,7-8H2,1H3
InChIKeyGHRUSOMRYFSRTD-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.42
Rot. Bonds6

About 2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile

2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile (PubChem CID 106922528) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile
PubChem CID106922528
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile
SMILESCc1coc(SCCCOc2ccccc2C#N)n1
InChIInChI=1S/C14H14N2O2S/c1-11-10-18-14(16-11)19-8-4-7-17-13-6-3-2-5-12(13)9-15/h2-3,5-6,10H,4,7-8H2,1H3
InChIKeyGHRUSOMRYFSRTD-UHFFFAOYSA-N
XLogP3.42
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.42
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-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
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2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
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2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
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N-(2-cyanophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide
CID 106922534
2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile
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2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile
CID 43290043
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-chloropropoxy)benzonitrile
CID 14407183
2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]benzonitrile
CID 43289948

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile?
The IUPAC name of 2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile (CID 106922528) is 2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile.
What is the SMILES notation for 2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile?
The canonical SMILES for 2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile is Cc1coc(SCCCOc2ccccc2C#N)n1.
What is the InChIKey of 2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile?
The InChIKey is GHRUSOMRYFSRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-11-10-18-14(16-11)19-8-4-7-17-13-6-3-2-5-12(13)9-15/h2-3,5-6,10H,4,7-8H2,1H3.
What are the key properties of 2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile?
2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile has a molecular weight of 274.35 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile is sourced from PubChem (CID 106922528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).