3-(pentylsulfinylmethyl)benzonitrile

C13H17NOS — CID 103912051

IUPAC3-(pentylsulfinylmethyl)benzonitrile
SMILESCCCCCS(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C13H17NOS/c1-2-3-4-8-16(15)11-13-7-5-6-12(9-13)10-14/h5-7,9H,2-4,8,11H2,1H3
InChIKeyULHWNZWGJQTDEJ-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.00
Rot. Bonds6

About 3-(pentylsulfinylmethyl)benzonitrile

3-(pentylsulfinylmethyl)benzonitrile (PubChem CID 103912051) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-(pentylsulfinylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(pentylsulfinylmethyl)benzonitrile
PubChem CID103912051
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name3-(pentylsulfinylmethyl)benzonitrile
SMILESCCCCCS(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C13H17NOS/c1-2-3-4-8-16(15)11-13-7-5-6-12(9-13)10-14/h5-7,9H,2-4,8,11H2,1H3
InChIKeyULHWNZWGJQTDEJ-UHFFFAOYSA-N
XLogP3.00
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-pentylsulfinylethylsulfonyl)benzonitrile
CID 107766831
3-(2-aminobutylsulfinylmethyl)benzonitrile
CID 81188233
[3-(butylsulfinylmethyl)phenyl]methanamine
CID 81328267
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
1,3-bis(propylsulfinylmethyl)benzene
CID 139841346
3-propylbenzonitrile
CID 18415311
3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile
CID 99795021
3-butylsulfinyl-N-(3-cyanophenyl)propanamide
CID 64692135
3-(3-ethylsulfinylpropoxy)benzonitrile
CID 64692110
3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile
CID 81195170
3-(2-ethyl-2-methyloctyl)benzonitrile
CID 135265138
3-(cyclopentylsulfinylmethyl)benzonitrile
CID 63791036

Frequently Asked Questions

What is the IUPAC name of 3-(pentylsulfinylmethyl)benzonitrile?
The IUPAC name of 3-(pentylsulfinylmethyl)benzonitrile (CID 103912051) is 3-(pentylsulfinylmethyl)benzonitrile.
What is the SMILES notation for 3-(pentylsulfinylmethyl)benzonitrile?
The canonical SMILES for 3-(pentylsulfinylmethyl)benzonitrile is CCCCCS(=O)Cc1cccc(C#N)c1.
What is the InChIKey of 3-(pentylsulfinylmethyl)benzonitrile?
The InChIKey is ULHWNZWGJQTDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-2-3-4-8-16(15)11-13-7-5-6-12(9-13)10-14/h5-7,9H,2-4,8,11H2,1H3.
What are the key properties of 3-(pentylsulfinylmethyl)benzonitrile?
3-(pentylsulfinylmethyl)benzonitrile has a molecular weight of 235.35 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentylsulfinylmethyl)benzonitrile is sourced from PubChem (CID 103912051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).