2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide

C17H16F3NO2S — CID 56764210

IUPAC2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
SMILESCSc1ccccc1C(=O)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H16F3NO2S/c1-24-14-10-6-5-9-13(14)15(22)21-11-16(23,17(18,19)20)12-7-3-2-4-8-12/h2-10,23H,11H2,1H3,(H,21,22)
InChIKeyYEEWIIFXRZEJSK-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.59
Rot. Bonds5

About 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide

2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide (PubChem CID 56764210) has the molecular formula C17H16F3NO2S and a molecular weight of 355.38 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
PubChem CID56764210
Molecular FormulaC17H16F3NO2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC Name2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
SMILESCSc1ccccc1C(=O)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H16F3NO2S/c1-24-14-10-6-5-9-13(14)15(22)21-11-16(23,17(18,19)20)12-7-3-2-4-8-12/h2-10,23H,11H2,1H3,(H,21,22)
InChIKeyYEEWIIFXRZEJSK-UHFFFAOYSA-N
XLogP3.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide?
The IUPAC name of 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide (CID 56764210) is 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide?
The canonical SMILES for 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide is CSc1ccccc1C(=O)NCC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide?
The InChIKey is YEEWIIFXRZEJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2S/c1-24-14-10-6-5-9-13(14)15(22)21-11-16(23,17(18,19)20)12-7-3-2-4-8-12/h2-10,23H,11H2,1H3,(H,21,22).
What are the key properties of 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide?
2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide has a molecular weight of 355.38 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide is sourced from PubChem (CID 56764210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).