5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile

C13H16N2O2S — CID 81196115

IUPAC5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile
SMILESCOc1ccc(CS(=O)CC2CNC2)cc1C#N
InChIInChI=1S/C13H16N2O2S/c1-17-13-3-2-10(4-12(13)5-14)8-18(16)9-11-6-15-7-11/h2-4,11,15H,6-9H2,1H3
InChIKeyMQTANHRDGBDNNY-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.03
Rot. Bonds5

About 5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile

5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile (PubChem CID 81196115) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile
PubChem CID81196115
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile
SMILESCOc1ccc(CS(=O)CC2CNC2)cc1C#N
InChIInChI=1S/C13H16N2O2S/c1-17-13-3-2-10(4-12(13)5-14)8-18(16)9-11-6-15-7-11/h2-4,11,15H,6-9H2,1H3
InChIKeyMQTANHRDGBDNNY-UHFFFAOYSA-N
XLogP1.03
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine
CID 81197574
2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile
CID 114014880
3-[(5-bromo-2-methoxyphenyl)methylsulfinylmethyl]azetidine
CID 81198364
2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile
CID 103825955
2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 106794395
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzonitrile
CID 65344253
4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile
CID 106794411
5-[(2-amino-3-methylphenyl)sulfinylmethyl]-2-methoxybenzonitrile
CID 81187266
3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile
CID 89422243
2-methoxy-4-(pyrrolidin-3-ylmethoxymethyl)benzonitrile
CID 106792418
5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile
CID 117292810

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile?
The IUPAC name of 5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile (CID 81196115) is 5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile.
What is the SMILES notation for 5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile?
The canonical SMILES for 5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile is COc1ccc(CS(=O)CC2CNC2)cc1C#N.
What is the InChIKey of 5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile?
The InChIKey is MQTANHRDGBDNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-17-13-3-2-10(4-12(13)5-14)8-18(16)9-11-6-15-7-11/h2-4,11,15H,6-9H2,1H3.
What are the key properties of 5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile?
5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile has a molecular weight of 264.35 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile is sourced from PubChem (CID 81196115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).