4-methoxy-2-(oxetan-3-ylsulfanyl)benzonitrile

C11H11NO2S — CID 81302651

IUPAC4-methoxy-2-(oxetan-3-ylsulfanyl)benzonitrile
SMILESCOc1ccc(C#N)c(SC2COC2)c1
InChIInChI=1S/C11H11NO2S/c1-13-9-3-2-8(5-12)11(4-9)15-10-6-14-7-10/h2-4,10H,6-7H2,1H3
InChIKeyJNJQCFGKXASPMD-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.06
Rot. Bonds3

About 4-methoxy-2-(oxetan-3-ylsulfanyl)benzonitrile

4-methoxy-2-(oxetan-3-ylsulfanyl)benzonitrile (PubChem CID 81302651) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 4-methoxy-2-(oxetan-3-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-(oxetan-3-ylsulfanyl)benzonitrile
PubChem CID81302651
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name4-methoxy-2-(oxetan-3-ylsulfanyl)benzonitrile
SMILESCOc1ccc(C#N)c(SC2COC2)c1
InChIInChI=1S/C11H11NO2S/c1-13-9-3-2-8(5-12)11(4-9)15-10-6-14-7-10/h2-4,10H,6-7H2,1H3
InChIKeyJNJQCFGKXASPMD-UHFFFAOYSA-N
XLogP2.06
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile
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2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile
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4-methoxy-2-(oxan-4-ylsulfanyl)aniline
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4-methoxy-2-(4-methylpyrimidin-2-yl)sulfanylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(oxetan-3-ylsulfanyl)benzonitrile?
The IUPAC name of 4-methoxy-2-(oxetan-3-ylsulfanyl)benzonitrile (CID 81302651) is 4-methoxy-2-(oxetan-3-ylsulfanyl)benzonitrile.
What is the SMILES notation for 4-methoxy-2-(oxetan-3-ylsulfanyl)benzonitrile?
The canonical SMILES for 4-methoxy-2-(oxetan-3-ylsulfanyl)benzonitrile is COc1ccc(C#N)c(SC2COC2)c1.
What is the InChIKey of 4-methoxy-2-(oxetan-3-ylsulfanyl)benzonitrile?
The InChIKey is JNJQCFGKXASPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-13-9-3-2-8(5-12)11(4-9)15-10-6-14-7-10/h2-4,10H,6-7H2,1H3.
What are the key properties of 4-methoxy-2-(oxetan-3-ylsulfanyl)benzonitrile?
4-methoxy-2-(oxetan-3-ylsulfanyl)benzonitrile has a molecular weight of 221.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(oxetan-3-ylsulfanyl)benzonitrile is sourced from PubChem (CID 81302651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).