3-(2-amino-2-oxoethyl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide

C8H13F3N2O3S — CID 113249098

IUPAC3-(2-amino-2-oxoethyl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
SMILESNC(=O)CSCCC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3S/c9-8(10,11)5(14)3-13-7(16)1-2-17-4-6(12)15/h5,14H,1-4H2,(H2,12,15)(H,13,16)
InChIKeyCIOPNTYXDGHJBN-UHFFFAOYSA-N
MW274.26 g/mol
LogP-0.37
Rot. Bonds7

About 3-(2-amino-2-oxoethyl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide

3-(2-amino-2-oxoethyl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide (PubChem CID 113249098) has the molecular formula C8H13F3N2O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
PubChem CID113249098
Molecular FormulaC8H13F3N2O3S
Molecular Weight274.26 g/mol
Exact Mass274.06
IUPAC Name3-(2-amino-2-oxoethyl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
SMILESNC(=O)CSCCC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3S/c9-8(10,11)5(14)3-13-7(16)1-2-17-4-6(12)15/h5,14H,1-4H2,(H2,12,15)(H,13,16)
InChIKeyCIOPNTYXDGHJBN-UHFFFAOYSA-N
XLogP-0.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
The IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide (CID 113249098) is 3-(2-amino-2-oxoethyl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
The canonical SMILES for 3-(2-amino-2-oxoethyl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide is NC(=O)CSCCC(=O)NCC(O)C(F)(F)F.
What is the InChIKey of 3-(2-amino-2-oxoethyl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
The InChIKey is CIOPNTYXDGHJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3S/c9-8(10,11)5(14)3-13-7(16)1-2-17-4-6(12)15/h5,14H,1-4H2,(H2,12,15)(H,13,16).
What are the key properties of 3-(2-amino-2-oxoethyl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
3-(2-amino-2-oxoethyl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide has a molecular weight of 274.26 g/mol, XLogP of -0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethyl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide is sourced from PubChem (CID 113249098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).