3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile

C13H14FNS — CID 103912199

IUPAC3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile
SMILESN#Cc1cccc(CSC2CCCC2)c1F
InChIInChI=1S/C13H14FNS/c14-13-10(8-15)4-3-5-11(13)9-16-12-6-1-2-7-12/h3-5,12H,1-2,6-7,9H2
InChIKeyGUHVCMNQWUYAQP-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.87
Rot. Bonds3

About 3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile

3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile (PubChem CID 103912199) has the molecular formula C13H14FNS and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile
PubChem CID103912199
Molecular FormulaC13H14FNS
Molecular Weight235.33 g/mol
Exact Mass235.08
IUPAC Name3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile
SMILESN#Cc1cccc(CSC2CCCC2)c1F
InChIInChI=1S/C13H14FNS/c14-13-10(8-15)4-3-5-11(13)9-16-12-6-1-2-7-12/h3-5,12H,1-2,6-7,9H2
InChIKeyGUHVCMNQWUYAQP-UHFFFAOYSA-N
XLogP3.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-3-(oxetan-3-ylsulfanylmethyl)benzonitrile
CID 107118343
3-(cyclohexylsulfanylmethyl)-2-fluoroaniline
CID 107349798
3-[[cyclopentyl(methyl)amino]methyl]-2-fluorobenzonitrile
CID 103912018
3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 107114440
3-(cyclopentylsulfanylmethyl)pyridine-2-carbonitrile
CID 63115074
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
3-(benzylsulfanylmethyl)-2-fluorobenzonitrile
CID 103886667
2-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 113350332
3-[(1-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 104579614
2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile
CID 107114776
3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107114649
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-fluorobenzonitrile
CID 103912005

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile?
The IUPAC name of 3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile (CID 103912199) is 3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile.
What is the SMILES notation for 3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile?
The canonical SMILES for 3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile is N#Cc1cccc(CSC2CCCC2)c1F.
What is the InChIKey of 3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile?
The InChIKey is GUHVCMNQWUYAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNS/c14-13-10(8-15)4-3-5-11(13)9-16-12-6-1-2-7-12/h3-5,12H,1-2,6-7,9H2.
What are the key properties of 3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile?
3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile has a molecular weight of 235.33 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile is sourced from PubChem (CID 103912199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).