2,2,2-trifluoro-N-(3-sulfanylpropyl)acetamide

C5H8F3NOS — CID 86142109

IUPAC2,2,2-trifluoro-N-(3-sulfanylpropyl)acetamide
SMILESO=C(NCCCS)C(F)(F)F
InChIInChI=1S/C5H8F3NOS/c6-5(7,8)4(10)9-2-1-3-11/h11H,1-3H2,(H,9,10)
InChIKeyHPJMSHMGBGMFLW-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.98
Rot. Bonds3

About 2,2,2-trifluoro-N-(3-sulfanylpropyl)acetamide

2,2,2-trifluoro-N-(3-sulfanylpropyl)acetamide (PubChem CID 86142109) has the molecular formula C5H8F3NOS and a molecular weight of 187.19 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(3-sulfanylpropyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(3-sulfanylpropyl)acetamide
PubChem CID86142109
Molecular FormulaC5H8F3NOS
Molecular Weight187.19 g/mol
Exact Mass187.03
IUPAC Name2,2,2-trifluoro-N-(3-sulfanylpropyl)acetamide
SMILESO=C(NCCCS)C(F)(F)F
InChIInChI=1S/C5H8F3NOS/c6-5(7,8)4(10)9-2-1-3-11/h11H,1-3H2,(H,9,10)
InChIKeyHPJMSHMGBGMFLW-UHFFFAOYSA-N
XLogP0.98
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-N-(3-sulfanylpropyl)acetamide 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 2,2,2-trifluoro-N-(3-sulfanylpropyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(3-sulfanylpropyl)acetamide (CID 86142109) is 2,2,2-trifluoro-N-(3-sulfanylpropyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(3-sulfanylpropyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(3-sulfanylpropyl)acetamide is O=C(NCCCS)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(3-sulfanylpropyl)acetamide?
The InChIKey is HPJMSHMGBGMFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NOS/c6-5(7,8)4(10)9-2-1-3-11/h11H,1-3H2,(H,9,10).
What are the key properties of 2,2,2-trifluoro-N-(3-sulfanylpropyl)acetamide?
2,2,2-trifluoro-N-(3-sulfanylpropyl)acetamide has a molecular weight of 187.19 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(3-sulfanylpropyl)acetamide is sourced from PubChem (CID 86142109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).