3,3,3-trifluoro-N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide

C9H10F3NOS — CID 154554763

IUPAC3,3,3-trifluoro-N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide
SMILESO=C(CC(F)(F)F)NC1=CCC(S)C=C1
InChIInChI=1S/C9H10F3NOS/c10-9(11,12)5-8(14)13-6-1-3-7(15)4-2-6/h1-3,7,15H,4-5H2,(H,13,14)
InChIKeyXFGRMMVLAKJANY-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.20
Rot. Bonds2

About 3,3,3-trifluoro-N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide

3,3,3-trifluoro-N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide (PubChem CID 154554763) has the molecular formula C9H10F3NOS and a molecular weight of 237.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide
PubChem CID154554763
Molecular FormulaC9H10F3NOS
Molecular Weight237.25 g/mol
Exact Mass237.04
IUPAC Name3,3,3-trifluoro-N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide
SMILESO=C(CC(F)(F)F)NC1=CCC(S)C=C1
InChIInChI=1S/C9H10F3NOS/c10-9(11,12)5-8(14)13-6-1-3-7(15)4-2-6/h1-3,7,15H,4-5H2,(H,13,14)
InChIKeyXFGRMMVLAKJANY-UHFFFAOYSA-N
XLogP2.20
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-N-(4-sulfanylcyclohexa-1,5-dien-1-yl)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 3,3,3-trifluoro-N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide?
The IUPAC name of 3,3,3-trifluoro-N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide (CID 154554763) is 3,3,3-trifluoro-N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide is O=C(CC(F)(F)F)NC1=CCC(S)C=C1.
What is the InChIKey of 3,3,3-trifluoro-N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide?
The InChIKey is XFGRMMVLAKJANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NOS/c10-9(11,12)5-8(14)13-6-1-3-7(15)4-2-6/h1-3,7,15H,4-5H2,(H,13,14).
What are the key properties of 3,3,3-trifluoro-N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide?
3,3,3-trifluoro-N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide has a molecular weight of 237.25 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide is sourced from PubChem (CID 154554763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).