N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-(2,2,2-trifluoroethyl)oxamide

C10H17F3N2O3S — CID 95984533

IUPACN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-(2,2,2-trifluoroethyl)oxamide
SMILESCSCC[C@](C)(O)CNC(=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-9(18,3-4-19-2)5-14-7(16)8(17)15-6-10(11,12)13/h18H,3-6H2,1-2H3,(H,14,16)(H,15,17)/t9-/m0/s1
InChIKeyKSPDOMSCJTULSH-VIFPVBQESA-N
MW302.32 g/mol
LogP0.29
Rot. Bonds6

About N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-(2,2,2-trifluoroethyl)oxamide

N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-(2,2,2-trifluoroethyl)oxamide (PubChem CID 95984533) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-(2,2,2-trifluoroethyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-(2,2,2-trifluoroethyl)oxamide
PubChem CID95984533
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC NameN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-(2,2,2-trifluoroethyl)oxamide
SMILESCSCC[C@](C)(O)CNC(=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-9(18,3-4-19-2)5-14-7(16)8(17)15-6-10(11,12)13/h18H,3-6H2,1-2H3,(H,14,16)(H,15,17)/t9-/m0/s1
InChIKeyKSPDOMSCJTULSH-VIFPVBQESA-N
XLogP0.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N1-(2-hydroxy-2-methyl-3-(methylthio)propyl)-N2-(2,2,2-trifluoroethyl)oxalamide
CID 71787240
N1-(2-hydroxy-2-methyl-4-(methylthio)butyl)-N2-(2,2,2-trifluoroethyl)oxalamide
CID 71787397
2-[(2-hydroxy-2-methylbutyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 65106159
N-(2-hydroxy-2-methylbutyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 79039347
N1-((3-methoxytetrahydrothiophen-3-yl)methyl)-N2-(2,2,2-trifluoroethyl)oxalamide
CID 90584495
N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 95984224
N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 95984225
N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 95984532
2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 106246953
2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 106247263
2-amino-3,3,3-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methylpropanamide
CID 106247752
(2S)-2-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]-N,N-dimethyl-4-methylsulfanylbutanamide
CID 166259390

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-(2,2,2-trifluoroethyl)oxamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-(2,2,2-trifluoroethyl)oxamide (CID 95984533) is N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-(2,2,2-trifluoroethyl)oxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-(2,2,2-trifluoroethyl)oxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-(2,2,2-trifluoroethyl)oxamide is CSCC[C@](C)(O)CNC(=O)C(=O)NCC(F)(F)F.
What is the InChIKey of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-(2,2,2-trifluoroethyl)oxamide?
The InChIKey is KSPDOMSCJTULSH-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17F3N2O3S/c1-9(18,3-4-19-2)5-14-7(16)8(17)15-6-10(11,12)13/h18H,3-6H2,1-2H3,(H,14,16)(H,15,17)/t9-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-(2,2,2-trifluoroethyl)oxamide?
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-(2,2,2-trifluoroethyl)oxamide has a molecular weight of 302.32 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-(2,2,2-trifluoroethyl)oxamide is sourced from PubChem (CID 95984533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).