2-methoxy-4-(pentylsulfonylmethyl)benzonitrile

C14H19NO3S — CID 107766801

IUPAC2-methoxy-4-(pentylsulfonylmethyl)benzonitrile
SMILESCCCCCS(=O)(=O)Cc1ccc(C#N)c(OC)c1
InChIInChI=1S/C14H19NO3S/c1-3-4-5-8-19(16,17)11-12-6-7-13(10-15)14(9-12)18-2/h6-7,9H,3-5,8,11H2,1-2H3
InChIKeyLUTQHXGPADTCSR-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.67
Rot. Bonds7

About 2-methoxy-4-(pentylsulfonylmethyl)benzonitrile

2-methoxy-4-(pentylsulfonylmethyl)benzonitrile (PubChem CID 107766801) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-methoxy-4-(pentylsulfonylmethyl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-(pentylsulfonylmethyl)benzonitrile
PubChem CID107766801
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-methoxy-4-(pentylsulfonylmethyl)benzonitrile
SMILESCCCCCS(=O)(=O)Cc1ccc(C#N)c(OC)c1
InChIInChI=1S/C14H19NO3S/c1-3-4-5-8-19(16,17)11-12-6-7-13(10-15)14(9-12)18-2/h6-7,9H,3-5,8,11H2,1-2H3
InChIKeyLUTQHXGPADTCSR-UHFFFAOYSA-N
XLogP2.67
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.67
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

2-methoxy-4-(octoxymethyl)benzonitrile
CID 106788564
4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile
CID 106794559
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile
CID 106788095
2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 106794395
2-methoxy-4-[(4-propylphenoxy)methyl]benzonitrile
CID 106788610
[4-(heptylsulfonylmethyl)phenyl]methanamine
CID 82182637
2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile
CID 106787863
4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile
CID 106794411
4-(butan-2-yloxymethyl)-2-methoxybenzonitrile
CID 106788590
2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 106788123

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(pentylsulfonylmethyl)benzonitrile?
The IUPAC name of 2-methoxy-4-(pentylsulfonylmethyl)benzonitrile (CID 107766801) is 2-methoxy-4-(pentylsulfonylmethyl)benzonitrile.
What is the SMILES notation for 2-methoxy-4-(pentylsulfonylmethyl)benzonitrile?
The canonical SMILES for 2-methoxy-4-(pentylsulfonylmethyl)benzonitrile is CCCCCS(=O)(=O)Cc1ccc(C#N)c(OC)c1.
What is the InChIKey of 2-methoxy-4-(pentylsulfonylmethyl)benzonitrile?
The InChIKey is LUTQHXGPADTCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-4-5-8-19(16,17)11-12-6-7-13(10-15)14(9-12)18-2/h6-7,9H,3-5,8,11H2,1-2H3.
What are the key properties of 2-methoxy-4-(pentylsulfonylmethyl)benzonitrile?
2-methoxy-4-(pentylsulfonylmethyl)benzonitrile has a molecular weight of 281.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(pentylsulfonylmethyl)benzonitrile is sourced from PubChem (CID 107766801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).