2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile

C10H11FN2S — CID 63289453

IUPAC2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1CSCCN
InChIInChI=1S/C10H11FN2S/c11-10-2-1-8(7-14-4-3-12)9(5-10)6-13/h1-2,5H,3-4,7,12H2
InChIKeyNPYQXIYOTWJAQB-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.89
Rot. Bonds4

About 2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile

2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile (PubChem CID 63289453) has the molecular formula C10H11FN2S and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile
PubChem CID63289453
Molecular FormulaC10H11FN2S
Molecular Weight210.28 g/mol
Exact Mass210.06
IUPAC Name2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1CSCCN
InChIInChI=1S/C10H11FN2S/c11-10-2-1-8(7-14-4-3-12)9(5-10)6-13/h1-2,5H,3-4,7,12H2
InChIKeyNPYQXIYOTWJAQB-UHFFFAOYSA-N
XLogP1.89
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile?
The IUPAC name of 2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile (CID 63289453) is 2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile.
What is the SMILES notation for 2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile?
The canonical SMILES for 2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile is N#Cc1cc(F)ccc1CSCCN.
What is the InChIKey of 2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile?
The InChIKey is NPYQXIYOTWJAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2S/c11-10-2-1-8(7-14-4-3-12)9(5-10)6-13/h1-2,5H,3-4,7,12H2.
What are the key properties of 2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile?
2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile has a molecular weight of 210.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile is sourced from PubChem (CID 63289453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).