2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile

C13H17NO3S — CID 106794395

IUPAC2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile
SMILESCOCCCS(=O)Cc1ccc(C#N)c(OC)c1
InChIInChI=1S/C13H17NO3S/c1-16-6-3-7-18(15)10-11-4-5-12(9-14)13(8-11)17-2/h4-5,8H,3,6-7,10H2,1-2H3
InChIKeyPSIHVLHHGSJLKQ-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.85
Rot. Bonds7

About 2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile

2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile (PubChem CID 106794395) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile
PubChem CID106794395
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile
SMILESCOCCCS(=O)Cc1ccc(C#N)c(OC)c1
InChIInChI=1S/C13H17NO3S/c1-16-6-3-7-18(15)10-11-4-5-12(9-14)13(8-11)17-2/h4-5,8H,3,6-7,10H2,1-2H3
InChIKeyPSIHVLHHGSJLKQ-UHFFFAOYSA-N
XLogP1.85
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile
CID 106794411
4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile
CID 64689814
2-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 64691269
2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile
CID 106787863
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
2-chloro-5-(3-methoxypropylsulfinylmethyl)aniline
CID 63856324
2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 107120039
4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile
CID 106794550
5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile
CID 81196115
2-methoxy-4-(pentylsulfonylmethyl)benzonitrile
CID 107766801
4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 106787949
2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile
CID 103825955

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile?
The IUPAC name of 2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile (CID 106794395) is 2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile.
What is the SMILES notation for 2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile?
The canonical SMILES for 2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile is COCCCS(=O)Cc1ccc(C#N)c(OC)c1.
What is the InChIKey of 2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile?
The InChIKey is PSIHVLHHGSJLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-16-6-3-7-18(15)10-11-4-5-12(9-14)13(8-11)17-2/h4-5,8H,3,6-7,10H2,1-2H3.
What are the key properties of 2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile?
2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile has a molecular weight of 267.35 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile is sourced from PubChem (CID 106794395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).