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

C8H14F2N2O3S — CID 104857222

IUPAC3-(2-amino-2-oxoethyl)sulfanyl-N-(2,2-difluoro-3-hydroxypropyl)propanamide
SMILESNC(=O)CSCCC(=O)NCC(F)(F)CO
InChIInChI=1S/C8H14F2N2O3S/c9-8(10,5-13)4-12-7(15)1-2-16-3-6(11)14/h13H,1-5H2,(H2,11,14)(H,12,15)
InChIKeyXJLOWBGYNGJKCK-UHFFFAOYSA-N
MW256.27 g/mol
LogP-0.66
Rot. Bonds8

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

3-(2-amino-2-oxoethyl)sulfanyl-N-(2,2-difluoro-3-hydroxypropyl)propanamide (PubChem CID 104857222) has the molecular formula C8H14F2N2O3S and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)sulfanyl-N-(2,2-difluoro-3-hydroxypropyl)propanamide.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)sulfanyl-N-(2,2-difluoro-3-hydroxypropyl)propanamide
PubChem CID104857222
Molecular FormulaC8H14F2N2O3S
Molecular Weight256.27 g/mol
Exact Mass256.07
IUPAC Name3-(2-amino-2-oxoethyl)sulfanyl-N-(2,2-difluoro-3-hydroxypropyl)propanamide
SMILESNC(=O)CSCCC(=O)NCC(F)(F)CO
InChIInChI=1S/C8H14F2N2O3S/c9-8(10,5-13)4-12-7(15)1-2-16-3-6(11)14/h13H,1-5H2,(H2,11,14)(H,12,15)
InChIKeyXJLOWBGYNGJKCK-UHFFFAOYSA-N
XLogP-0.66
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 5-0.66
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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Related Compounds

2-(2-hydroxyethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 43392461
2-(4-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 65418381
2-(3-hydroxy-2-methylpropyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 65821499
2-(3-hydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 66127206
4,4,4-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)butanamide
CID 71914582
4,4,4-trifluoro-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide
CID 97068881
4,4,4-trifluoro-N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide
CID 97068882
4,4,4-trifluoro-N-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide
CID 97068883
4,4,4-trifluoro-N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide
CID 97068884
3-(2,2-difluoroethoxy)-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide
CID 103525080
2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 103706056
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103767819

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-(2,2-difluoro-3-hydroxypropyl)propanamide?
The IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-(2,2-difluoro-3-hydroxypropyl)propanamide (CID 104857222) is 3-(2-amino-2-oxoethyl)sulfanyl-N-(2,2-difluoro-3-hydroxypropyl)propanamide.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)sulfanyl-N-(2,2-difluoro-3-hydroxypropyl)propanamide?
The canonical SMILES for 3-(2-amino-2-oxoethyl)sulfanyl-N-(2,2-difluoro-3-hydroxypropyl)propanamide is NC(=O)CSCCC(=O)NCC(F)(F)CO.
What is the InChIKey of 3-(2-amino-2-oxoethyl)sulfanyl-N-(2,2-difluoro-3-hydroxypropyl)propanamide?
The InChIKey is XJLOWBGYNGJKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2O3S/c9-8(10,5-13)4-12-7(15)1-2-16-3-6(11)14/h13H,1-5H2,(H2,11,14)(H,12,15).
What are the key properties of 3-(2-amino-2-oxoethyl)sulfanyl-N-(2,2-difluoro-3-hydroxypropyl)propanamide?
3-(2-amino-2-oxoethyl)sulfanyl-N-(2,2-difluoro-3-hydroxypropyl)propanamide has a molecular weight of 256.27 g/mol, XLogP of -0.66, 8 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-(2,2-difluoro-3-hydroxypropyl)propanamide is sourced from PubChem (CID 104857222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).