2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile

C14H11FN2S — CID 79133944

IUPAC2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CSc1cccc(N)c1
InChIInChI=1S/C14H11FN2S/c15-12-5-4-10(8-16)11(6-12)9-18-14-3-1-2-13(17)7-14/h1-7H,9,17H2
InChIKeyFUJFFASVEWCNAZ-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.57
Rot. Bonds3

About 2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile

2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 79133944) has the molecular formula C14H11FN2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID79133944
Molecular FormulaC14H11FN2S
Molecular Weight258.32 g/mol
Exact Mass258.06
IUPAC Name2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CSc1cccc(N)c1
InChIInChI=1S/C14H11FN2S/c15-12-5-4-10(8-16)11(6-12)9-18-14-3-1-2-13(17)7-14/h1-7H,9,17H2
InChIKeyFUJFFASVEWCNAZ-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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile (CID 79133944) is 2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1CSc1cccc(N)c1.
What is the InChIKey of 2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is FUJFFASVEWCNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2S/c15-12-5-4-10(8-16)11(6-12)9-18-14-3-1-2-13(17)7-14/h1-7H,9,17H2.
What are the key properties of 2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile 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-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 79133944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).