3-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide

C7H12F3NO2S — CID 103726229

IUPAC3-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
SMILESCSCCC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c1-14-3-2-6(13)11-4-5(12)7(8,9)10/h5,12H,2-4H2,1H3,(H,11,13)
InChIKeyYBBKDEYCSYECPS-UHFFFAOYSA-N
MW231.24 g/mol
LogP0.78
Rot. Bonds5

About 3-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide

3-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide (PubChem CID 103726229) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
PubChem CID103726229
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name3-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
SMILESCSCCC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c1-14-3-2-6(13)11-4-5(12)7(8,9)10/h5,12H,2-4H2,1H3,(H,11,13)
InChIKeyYBBKDEYCSYECPS-UHFFFAOYSA-N
XLogP0.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)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 3-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
The IUPAC name of 3-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide (CID 103726229) is 3-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide.
What is the SMILES notation for 3-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
The canonical SMILES for 3-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide is CSCCC(=O)NCC(O)C(F)(F)F.
What is the InChIKey of 3-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
The InChIKey is YBBKDEYCSYECPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c1-14-3-2-6(13)11-4-5(12)7(8,9)10/h5,12H,2-4H2,1H3,(H,11,13).
What are the key properties of 3-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
3-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide has a molecular weight of 231.24 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide is sourced from PubChem (CID 103726229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).