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

C15H13FN2OS — CID 79147816

IUPAC5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CSc2cc(F)ccc2N)cc1C#N
InChIInChI=1S/C15H13FN2OS/c1-19-14-5-2-10(6-11(14)8-17)9-20-15-7-12(16)3-4-13(15)18/h2-7H,9,18H2,1H3
InChIKeyXMONLNQKRNAFGT-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.58
Rot. Bonds4

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

5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile (PubChem CID 79147816) has the molecular formula C15H13FN2OS and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
PubChem CID79147816
Molecular FormulaC15H13FN2OS
Molecular Weight288.35 g/mol
Exact Mass288.07
IUPAC Name5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CSc2cc(F)ccc2N)cc1C#N
InChIInChI=1S/C15H13FN2OS/c1-19-14-5-2-10(6-11(14)8-17)9-20-15-7-12(16)3-4-13(15)18/h2-7H,9,18H2,1H3
InChIKeyXMONLNQKRNAFGT-UHFFFAOYSA-N
XLogP3.58
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 79148342
4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791472
2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile
CID 79148127
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79148966
4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791459
2-[(4-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79519098
3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118300
5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 65339756
2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
CID 113285865
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79128352
4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79527710
5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 104590579

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile (CID 79147816) is 5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile is COc1ccc(CSc2cc(F)ccc2N)cc1C#N.
What is the InChIKey of 5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile?
The InChIKey is XMONLNQKRNAFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2OS/c1-19-14-5-2-10(6-11(14)8-17)9-20-15-7-12(16)3-4-13(15)18/h2-7H,9,18H2,1H3.
What are the key properties of 5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile?
5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile has a molecular weight of 288.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 79147816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).