3-(cyclopentylsulfinylmethyl)benzonitrile

C13H15NOS — CID 63791036

IUPAC3-(cyclopentylsulfinylmethyl)benzonitrile
SMILESN#Cc1cccc(CS(=O)C2CCCC2)c1
InChIInChI=1S/C13H15NOS/c14-9-11-4-3-5-12(8-11)10-16(15)13-6-1-2-7-13/h3-5,8,13H,1-2,6-7,10H2
InChIKeyCYYLBRFGKWMZRC-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.75
Rot. Bonds3

About 3-(cyclopentylsulfinylmethyl)benzonitrile

3-(cyclopentylsulfinylmethyl)benzonitrile (PubChem CID 63791036) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-(cyclopentylsulfinylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(cyclopentylsulfinylmethyl)benzonitrile
PubChem CID63791036
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name3-(cyclopentylsulfinylmethyl)benzonitrile
SMILESN#Cc1cccc(CS(=O)C2CCCC2)c1
InChIInChI=1S/C13H15NOS/c14-9-11-4-3-5-12(8-11)10-16(15)13-6-1-2-7-13/h3-5,8,13H,1-2,6-7,10H2
InChIKeyCYYLBRFGKWMZRC-UHFFFAOYSA-N
XLogP2.75
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(cyclopentylsulfinylmethyl)phenyl]methanamine
CID 81333401
3-chloro-4-(cyclohexylsulfinylmethyl)benzonitrile
CID 102670554
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
N'-[(3-cyanophenyl)methyl]cyclopentanecarboximidamide
CID 63175813
3-(pentylsulfinylmethyl)benzonitrile
CID 103912051
3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile
CID 93355798
3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile
CID 81195170
3-[[(2-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 55024109
1-[(3-cyanophenyl)methyl]-3-cyclohexylurea
CID 47216904
2-[(3-methylphenyl)methylsulfinyl]cycloheptane-1-carbonitrile
CID 64690852
3-[(thian-2-ylmethylamino)methyl]benzonitrile
CID 80600472
3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile
CID 61369619

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylsulfinylmethyl)benzonitrile?
The IUPAC name of 3-(cyclopentylsulfinylmethyl)benzonitrile (CID 63791036) is 3-(cyclopentylsulfinylmethyl)benzonitrile.
What is the SMILES notation for 3-(cyclopentylsulfinylmethyl)benzonitrile?
The canonical SMILES for 3-(cyclopentylsulfinylmethyl)benzonitrile is N#Cc1cccc(CS(=O)C2CCCC2)c1.
What is the InChIKey of 3-(cyclopentylsulfinylmethyl)benzonitrile?
The InChIKey is CYYLBRFGKWMZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c14-9-11-4-3-5-12(8-11)10-16(15)13-6-1-2-7-13/h3-5,8,13H,1-2,6-7,10H2.
What are the key properties of 3-(cyclopentylsulfinylmethyl)benzonitrile?
3-(cyclopentylsulfinylmethyl)benzonitrile has a molecular weight of 233.34 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylsulfinylmethyl)benzonitrile is sourced from PubChem (CID 63791036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).