2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile

C14H11FN2S — CID 79148127

IUPAC2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1cc(F)ccc1N
InChIInChI=1S/C14H11FN2S/c15-12-5-6-13(17)14(7-12)18-9-11-4-2-1-3-10(11)8-16/h1-7H,9,17H2
InChIKeyCSSKUYUXAAFZAD-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.57
Rot. Bonds3

About 2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile

2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile (PubChem CID 79148127) has the molecular formula C14H11FN2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile
PubChem CID79148127
Molecular FormulaC14H11FN2S
Molecular Weight258.32 g/mol
Exact Mass258.06
IUPAC Name2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1cc(F)ccc1N
InChIInChI=1S/C14H11FN2S/c15-12-5-6-13(17)14(7-12)18-9-11-4-2-1-3-10(11)8-16/h1-7H,9,17H2
InChIKeyCSSKUYUXAAFZAD-UHFFFAOYSA-N
XLogP3.57
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118300
4-fluoro-2-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 64765962
5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 79147816
2-(2-amino-5-fluorophenyl)sulfanyl-N-(2-cyanophenyl)acetamide
CID 79127543
2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79143702
2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 64767748
3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 103912232
2-[(3-amino-4-pyridinyl)sulfanylmethyl]benzonitrile
CID 43299591
2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile
CID 79148168
4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline
CID 79148713
2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79133944
5-fluoro-2-[(2-methylsulfonylphenyl)sulfanylmethyl]benzonitrile
CID 71930743

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile (CID 79148127) is 2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1cc(F)ccc1N.
What is the InChIKey of 2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile?
The InChIKey is CSSKUYUXAAFZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2S/c15-12-5-6-13(17)14(7-12)18-9-11-4-2-1-3-10(11)8-16/h1-7H,9,17H2.
What are the key properties of 2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile?
2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile has a molecular weight of 258.32 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 79148127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).