2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide

C15H20F3NO2S — CID 86929058

IUPAC2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
SMILESCc1cccc(CSCC(=O)NCCCOCC(F)(F)F)c1
InChIInChI=1S/C15H20F3NO2S/c1-12-4-2-5-13(8-12)9-22-10-14(20)19-6-3-7-21-11-15(16,17)18/h2,4-5,8H,3,6-7,9-11H2,1H3,(H,19,20)
InChIKeySVCJJUMOGWUQGU-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.31
Rot. Bonds9

About 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide

2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide (PubChem CID 86929058) has the molecular formula C15H20F3NO2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
PubChem CID86929058
Molecular FormulaC15H20F3NO2S
Molecular Weight335.39 g/mol
Exact Mass335.12
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
SMILESCc1cccc(CSCC(=O)NCCCOCC(F)(F)F)c1
InChIInChI=1S/C15H20F3NO2S/c1-12-4-2-5-13(8-12)9-22-10-14(20)19-6-3-7-21-11-15(16,17)18/h2,4-5,8H,3,6-7,9-11H2,1H3,(H,19,20)
InChIKeySVCJJUMOGWUQGU-UHFFFAOYSA-N
XLogP3.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119432009
2-(3-methylphenoxy)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
CID 86928887
(2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid
CID 167866436
1-[(3-methylphenyl)methyl]-2-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide
CID 86845813
N-(3,3-difluoro-2-hydroxypropyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 103769975
2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 80538249
(2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 107834203
N-propyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide
CID 78786742
2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2972921
3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 66001920
2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548279
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide (CID 86929058) is 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide is Cc1cccc(CSCC(=O)NCCCOCC(F)(F)F)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
The InChIKey is SVCJJUMOGWUQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2S/c1-12-4-2-5-13(8-12)9-22-10-14(20)19-6-3-7-21-11-15(16,17)18/h2,4-5,8H,3,6-7,9-11H2,1H3,(H,19,20).
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide has a molecular weight of 335.39 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide is sourced from PubChem (CID 86929058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).