N-[(1S,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide

C13H20F5NO2S — CID 99834729

IUPACN-[(1S,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide
SMILESCS[C@@H]1CCC[C@H](NC(=O)CCOCC(F)(F)C(F)(F)F)C1
InChIInChI=1S/C13H20F5NO2S/c1-22-10-4-2-3-9(7-10)19-11(20)5-6-21-8-12(14,15)13(16,17)18/h9-10H,2-8H2,1H3,(H,19,20)/t9-,10+/m0/s1
InChIKeyTVTWETMLNVSELD-VHSXEESVSA-N
MW349.37 g/mol
LogP3.38
Rot. Bonds7

About N-[(1S,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide

N-[(1S,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide (PubChem CID 99834729) has the molecular formula C13H20F5NO2S and a molecular weight of 349.37 g/mol. Its IUPAC name is N-[(1S,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide
PubChem CID99834729
Molecular FormulaC13H20F5NO2S
Molecular Weight349.37 g/mol
Exact Mass349.11
IUPAC NameN-[(1S,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide
SMILESCS[C@@H]1CCC[C@H](NC(=O)CCOCC(F)(F)C(F)(F)F)C1
InChIInChI=1S/C13H20F5NO2S/c1-22-10-4-2-3-9(7-10)19-11(20)5-6-21-8-12(14,15)13(16,17)18/h9-10H,2-8H2,1H3,(H,19,20)/t9-,10+/m0/s1
InChIKeyTVTWETMLNVSELD-VHSXEESVSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1S,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide?
The IUPAC name of N-[(1S,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide (CID 99834729) is N-[(1S,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide.
What is the SMILES notation for N-[(1S,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide?
The canonical SMILES for N-[(1S,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide is CS[C@@H]1CCC[C@H](NC(=O)CCOCC(F)(F)C(F)(F)F)C1.
What is the InChIKey of N-[(1S,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide?
The InChIKey is TVTWETMLNVSELD-VHSXEESVSA-N. The full InChI is InChI=1S/C13H20F5NO2S/c1-22-10-4-2-3-9(7-10)19-11(20)5-6-21-8-12(14,15)13(16,17)18/h9-10H,2-8H2,1H3,(H,19,20)/t9-,10+/m0/s1.
What are the key properties of N-[(1S,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide?
N-[(1S,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide has a molecular weight of 349.37 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-methylsulfanylcyclohexyl]-3-(2,2,3,3,3-pentafluoropropoxy)propanamide is sourced from PubChem (CID 99834729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).