4-(methylsulfanylamino)-2-(pentafluoro-λ6-sulfanyl)benzonitrile

C8H7F5N2S2 — CID 129132056

IUPAC4-(methylsulfanylamino)-2-(pentafluoro-λ6-sulfanyl)benzonitrile
SMILESCSNc1ccc(C#N)c(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C8H7F5N2S2/c1-16-15-7-3-2-6(5-14)8(4-7)17(9,10,11,12)13/h2-4,15H,1H3
InChIKeyIINRDEITVMHTQO-UHFFFAOYSA-N
MW290.28 g/mol
LogP4.91
Rot. Bonds3

About 4-(methylsulfanylamino)-2-(pentafluoro-λ6-sulfanyl)benzonitrile

4-(methylsulfanylamino)-2-(pentafluoro-λ6-sulfanyl)benzonitrile (PubChem CID 129132056) has the molecular formula C8H7F5N2S2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-(methylsulfanylamino)-2-(pentafluoro-λ6-sulfanyl)benzonitrile.

Molecular Properties

Compound Name4-(methylsulfanylamino)-2-(pentafluoro-λ6-sulfanyl)benzonitrile
PubChem CID129132056
Molecular FormulaC8H7F5N2S2
Molecular Weight290.28 g/mol
Exact Mass290.00
IUPAC Name4-(methylsulfanylamino)-2-(pentafluoro-λ6-sulfanyl)benzonitrile
SMILESCSNc1ccc(C#N)c(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C8H7F5N2S2/c1-16-15-7-3-2-6(5-14)8(4-7)17(9,10,11,12)13/h2-4,15H,1H3
InChIKeyIINRDEITVMHTQO-UHFFFAOYSA-N
XLogP4.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-cyano-3-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide
CID 129132061
4-isothiocyanato-2-(pentafluoro-λ6-sulfanyl)benzonitrile
CID 141385342
2-fluoro-4-[1-[2-(methylamino)-4-(methylsulfanylamino)phenyl]ethenyl]benzonitrile
CID 143518457
4-fluoro-2-methylsulfanylbenzonitrile
CID 16753944
2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile
CID 107276396
2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile
CID 115637379
2-fluoro-4-(propylamino)benzonitrile
CID 115366947
N-(4-cyano-3-fluorophenyl)propanamide
CID 130705875
N-(3,4-dicyanophenyl)acetamide
CID 12938829
4-hydrazinyl-2-methylbenzonitrile;hydrochloride
CID 46915033
4-(3,4-dimethylanilino)-2-fluorobenzonitrile
CID 113295516
4-(2-chlorohydrazinyl)-2-methylbenzonitrile
CID 22118357

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfanylamino)-2-(pentafluoro-λ6-sulfanyl)benzonitrile?
The IUPAC name of 4-(methylsulfanylamino)-2-(pentafluoro-λ6-sulfanyl)benzonitrile (CID 129132056) is 4-(methylsulfanylamino)-2-(pentafluoro-λ6-sulfanyl)benzonitrile.
What is the SMILES notation for 4-(methylsulfanylamino)-2-(pentafluoro-λ6-sulfanyl)benzonitrile?
The canonical SMILES for 4-(methylsulfanylamino)-2-(pentafluoro-λ6-sulfanyl)benzonitrile is CSNc1ccc(C#N)c(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 4-(methylsulfanylamino)-2-(pentafluoro-λ6-sulfanyl)benzonitrile?
The InChIKey is IINRDEITVMHTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5N2S2/c1-16-15-7-3-2-6(5-14)8(4-7)17(9,10,11,12)13/h2-4,15H,1H3.
What are the key properties of 4-(methylsulfanylamino)-2-(pentafluoro-λ6-sulfanyl)benzonitrile?
4-(methylsulfanylamino)-2-(pentafluoro-λ6-sulfanyl)benzonitrile has a molecular weight of 290.28 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfanylamino)-2-(pentafluoro-λ6-sulfanyl)benzonitrile is sourced from PubChem (CID 129132056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).