N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide

C10H18F3NO3S — CID 103799045

IUPACN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCSC(CO)C(C)NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H18F3NO3S/c1-7(8(5-15)18-2)14-9(16)3-4-17-6-10(11,12)13/h7-8,15H,3-6H2,1-2H3,(H,14,16)
InChIKeyKKGYTKAMOAPELY-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.18
Rot. Bonds8

About N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103799045) has the molecular formula C10H18F3NO3S and a molecular weight of 289.32 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103799045
Molecular FormulaC10H18F3NO3S
Molecular Weight289.32 g/mol
Exact Mass289.10
IUPAC NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCSC(CO)C(C)NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H18F3NO3S/c1-7(8(5-15)18-2)14-9(16)3-4-17-6-10(11,12)13/h7-8,15H,3-6H2,1-2H3,(H,14,16)
InChIKeyKKGYTKAMOAPELY-UHFFFAOYSA-N
XLogP1.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 43353413
(2S)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 61152700
4,4,4-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)butanamide
CID 71914582
N-(4-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 81047660
(2R)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 93306034
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
(2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylsulfanylbutanoic acid
CID 103206261
3-(2,2-difluoroethoxy)-N-(4-hydroxybutan-2-yl)propanamide
CID 103209157
3-(2,2-difluoroethoxy)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)propanamide
CID 103522093

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 103799045) is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide is CSC(CO)C(C)NC(=O)CCOCC(F)(F)F.
What is the InChIKey of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is KKGYTKAMOAPELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3S/c1-7(8(5-15)18-2)14-9(16)3-4-17-6-10(11,12)13/h7-8,15H,3-6H2,1-2H3,(H,14,16).
What are the key properties of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 289.32 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103799045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).