3-[(2,2,3-trifluoro-1-hydroxy-7-methylsulfanyl-1,3-dihydroinden-4-yl)sulfanyl]benzonitrile

C17H12F3NOS2 — CID 145152945

IUPAC3-[(2,2,3-trifluoro-1-hydroxy-7-methylsulfanyl-1,3-dihydroinden-4-yl)sulfanyl]benzonitrile
SMILESCSc1ccc(Sc2cccc(C#N)c2)c2c1C(O)C(F)(F)C2F
InChIInChI=1S/C17H12F3NOS2/c1-23-11-5-6-12(24-10-4-2-3-9(7-10)8-21)13-14(11)16(22)17(19,20)15(13)18/h2-7,15-16,22H,1H3
InChIKeyJQVGFCAFICZQCA-UHFFFAOYSA-N
MW367.42 g/mol
LogP5.12
Rot. Bonds3

About 3-[(2,2,3-trifluoro-1-hydroxy-7-methylsulfanyl-1,3-dihydroinden-4-yl)sulfanyl]benzonitrile

3-[(2,2,3-trifluoro-1-hydroxy-7-methylsulfanyl-1,3-dihydroinden-4-yl)sulfanyl]benzonitrile (PubChem CID 145152945) has the molecular formula C17H12F3NOS2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 3-[(2,2,3-trifluoro-1-hydroxy-7-methylsulfanyl-1,3-dihydroinden-4-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name3-[(2,2,3-trifluoro-1-hydroxy-7-methylsulfanyl-1,3-dihydroinden-4-yl)sulfanyl]benzonitrile
PubChem CID145152945
Molecular FormulaC17H12F3NOS2
Molecular Weight367.42 g/mol
Exact Mass367.03
IUPAC Name3-[(2,2,3-trifluoro-1-hydroxy-7-methylsulfanyl-1,3-dihydroinden-4-yl)sulfanyl]benzonitrile
SMILESCSc1ccc(Sc2cccc(C#N)c2)c2c1C(O)C(F)(F)C2F
InChIInChI=1S/C17H12F3NOS2/c1-23-11-5-6-12(24-10-4-2-3-9(7-10)8-21)13-14(11)16(22)17(19,20)15(13)18/h2-7,15-16,22H,1H3
InChIKeyJQVGFCAFICZQCA-UHFFFAOYSA-N
XLogP5.12
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.42
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2,2,3-trifluoro-1-hydroxy-7-methylsulfanyl-1,3-dihydroinden-4-yl)sulfanyl]benzonitrile with MolForge

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Related Compounds

(1S,3R)-4-(3-chlorophenyl)sulfanyl-2,2,3-trifluoro-7-methyl-1,3-dihydroinden-1-ol
CID 126739641
4-(3-chloro-5-methylphenyl)sulfanyl-2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol;ethane
CID 145281007
3-fluoro-5-[[(5S,7R)-6,6,7-trifluoro-5-hydroxy-4-methylsulfanyl-5,7-dihydrocyclopenta[c]pyridin-1-yl]oxy]benzonitrile
CID 166796036
3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile
CID 104590977
ethane;3-fluorobenzonitrile
CID 143604554
1-aminopropan-2-ol;3-fluorobenzonitrile
CID 174477470
3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
CID 91875694
3-bromo-4-(3-hydroxyphenyl)sulfanylbenzonitrile
CID 113430122
3-fluorobenzonitrile;hydrochloride
CID 140590350
3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile
CID 145060296
cobalt;3-ethylsulfanylbenzonitrile
CID 58657501
3-(2-methylsulfanylphenoxy)benzonitrile
CID 102818123

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,3-trifluoro-1-hydroxy-7-methylsulfanyl-1,3-dihydroinden-4-yl)sulfanyl]benzonitrile?
The IUPAC name of 3-[(2,2,3-trifluoro-1-hydroxy-7-methylsulfanyl-1,3-dihydroinden-4-yl)sulfanyl]benzonitrile (CID 145152945) is 3-[(2,2,3-trifluoro-1-hydroxy-7-methylsulfanyl-1,3-dihydroinden-4-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 3-[(2,2,3-trifluoro-1-hydroxy-7-methylsulfanyl-1,3-dihydroinden-4-yl)sulfanyl]benzonitrile?
The canonical SMILES for 3-[(2,2,3-trifluoro-1-hydroxy-7-methylsulfanyl-1,3-dihydroinden-4-yl)sulfanyl]benzonitrile is CSc1ccc(Sc2cccc(C#N)c2)c2c1C(O)C(F)(F)C2F.
What is the InChIKey of 3-[(2,2,3-trifluoro-1-hydroxy-7-methylsulfanyl-1,3-dihydroinden-4-yl)sulfanyl]benzonitrile?
The InChIKey is JQVGFCAFICZQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NOS2/c1-23-11-5-6-12(24-10-4-2-3-9(7-10)8-21)13-14(11)16(22)17(19,20)15(13)18/h2-7,15-16,22H,1H3.
What are the key properties of 3-[(2,2,3-trifluoro-1-hydroxy-7-methylsulfanyl-1,3-dihydroinden-4-yl)sulfanyl]benzonitrile?
3-[(2,2,3-trifluoro-1-hydroxy-7-methylsulfanyl-1,3-dihydroinden-4-yl)sulfanyl]benzonitrile has a molecular weight of 367.42 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,3-trifluoro-1-hydroxy-7-methylsulfanyl-1,3-dihydroinden-4-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 145152945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).