2-[(4-methylphenyl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide

C13H16F3NO2S — CID 103726306

IUPAC2-[(4-methylphenyl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
SMILESCc1ccc(CSCC(=O)NCC(O)C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2S/c1-9-2-4-10(5-3-9)7-20-8-12(19)17-6-11(18)13(14,15)16/h2-5,11,18H,6-8H2,1H3,(H,17,19)
InChIKeyBMLLEEMNFOBGTJ-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.27
Rot. Bonds6

About 2-[(4-methylphenyl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide

2-[(4-methylphenyl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide (PubChem CID 103726306) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
PubChem CID103726306
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
SMILESCc1ccc(CSCC(=O)NCC(O)C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2S/c1-9-2-4-10(5-3-9)7-20-8-12(19)17-6-11(18)13(14,15)16/h2-5,11,18H,6-8H2,1H3,(H,17,19)
InChIKeyBMLLEEMNFOBGTJ-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(methylamino)propyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 120827131
3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid
CID 65215453
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3324372
N-[2-(2-hydroxyethyl)pentyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 103725615
2-(4-methylphenoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726206
N-(2-chloroprop-2-enyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 113238688
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 110006919
N-[2-ethyl-2-(hydroxymethyl)butyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 103843449
N-(3,3-difluoro-2-hydroxypropyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 103769975
2-[(4-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 5152285
N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 40613910
(2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 104964864

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide (CID 103726306) is 2-[(4-methylphenyl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide is Cc1ccc(CSCC(=O)NCC(O)C(F)(F)F)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The InChIKey is BMLLEEMNFOBGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-9-2-4-10(5-3-9)7-20-8-12(19)17-6-11(18)13(14,15)16/h2-5,11,18H,6-8H2,1H3,(H,17,19).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
2-[(4-methylphenyl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide has a molecular weight of 307.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide is sourced from PubChem (CID 103726306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).