2-acetamido-N-(2,2-difluoro-3-hydroxypropyl)-3-sulfanylpropanamide

C8H14F2N2O3S — CID 106173313

IUPAC2-acetamido-N-(2,2-difluoro-3-hydroxypropyl)-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NCC(F)(F)CO
InChIInChI=1S/C8H14F2N2O3S/c1-5(14)12-6(2-16)7(15)11-3-8(9,10)4-13/h6,13,16H,2-4H2,1H3,(H,11,15)(H,12,14)
InChIKeyIVZDILMNOPZHTE-UHFFFAOYSA-N
MW256.27 g/mol
LogP-0.84
Rot. Bonds6

About 2-acetamido-N-(2,2-difluoro-3-hydroxypropyl)-3-sulfanylpropanamide

2-acetamido-N-(2,2-difluoro-3-hydroxypropyl)-3-sulfanylpropanamide (PubChem CID 106173313) has the molecular formula C8H14F2N2O3S and a molecular weight of 256.27 g/mol. Its IUPAC name is 2-acetamido-N-(2,2-difluoro-3-hydroxypropyl)-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-(2,2-difluoro-3-hydroxypropyl)-3-sulfanylpropanamide
PubChem CID106173313
Molecular FormulaC8H14F2N2O3S
Molecular Weight256.27 g/mol
Exact Mass256.07
IUPAC Name2-acetamido-N-(2,2-difluoro-3-hydroxypropyl)-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NCC(F)(F)CO
InChIInChI=1S/C8H14F2N2O3S/c1-5(14)12-6(2-16)7(15)11-3-8(9,10)4-13/h6,13,16H,2-4H2,1H3,(H,11,15)(H,12,14)
InChIKeyIVZDILMNOPZHTE-UHFFFAOYSA-N
XLogP-0.84
TPSA78.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(2,2-difluoro-3-hydroxypropyl)-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-(2,2-difluoro-3-hydroxypropyl)-3-sulfanylpropanamide (CID 106173313) is 2-acetamido-N-(2,2-difluoro-3-hydroxypropyl)-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-(2,2-difluoro-3-hydroxypropyl)-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-(2,2-difluoro-3-hydroxypropyl)-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)NCC(F)(F)CO.
What is the InChIKey of 2-acetamido-N-(2,2-difluoro-3-hydroxypropyl)-3-sulfanylpropanamide?
The InChIKey is IVZDILMNOPZHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2O3S/c1-5(14)12-6(2-16)7(15)11-3-8(9,10)4-13/h6,13,16H,2-4H2,1H3,(H,11,15)(H,12,14).
What are the key properties of 2-acetamido-N-(2,2-difluoro-3-hydroxypropyl)-3-sulfanylpropanamide?
2-acetamido-N-(2,2-difluoro-3-hydroxypropyl)-3-sulfanylpropanamide has a molecular weight of 256.27 g/mol, XLogP of -0.84, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(2,2-difluoro-3-hydroxypropyl)-3-sulfanylpropanamide is sourced from PubChem (CID 106173313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).