N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide

C9H15F3N2O3S — CID 95984225

IUPACN-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide
SMILESCSC[C@@](C)(O)CNC(=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3S/c1-8(17,5-18-2)3-13-6(15)7(16)14-4-9(10,11)12/h17H,3-5H2,1-2H3,(H,13,15)(H,14,16)/t8-/m0/s1
InChIKeyNVOOJTVOAJIDOT-QMMMGPOBSA-N
MW288.29 g/mol
LogP-0.10
Rot. Bonds5

About N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide

N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide (PubChem CID 95984225) has the molecular formula C9H15F3N2O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide
PubChem CID95984225
Molecular FormulaC9H15F3N2O3S
Molecular Weight288.29 g/mol
Exact Mass288.08
IUPAC NameN-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide
SMILESCSC[C@@](C)(O)CNC(=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3S/c1-8(17,5-18-2)3-13-6(15)7(16)14-4-9(10,11)12/h17H,3-5H2,1-2H3,(H,13,15)(H,14,16)/t8-/m0/s1
InChIKeyNVOOJTVOAJIDOT-QMMMGPOBSA-N
XLogP-0.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide (CID 95984225) is N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide is CSC[C@@](C)(O)CNC(=O)C(=O)NCC(F)(F)F.
What is the InChIKey of N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide?
The InChIKey is NVOOJTVOAJIDOT-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15F3N2O3S/c1-8(17,5-18-2)3-13-6(15)7(16)14-4-9(10,11)12/h17H,3-5H2,1-2H3,(H,13,15)(H,14,16)/t8-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide?
N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide has a molecular weight of 288.29 g/mol, XLogP of -0.10, 5 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-3-methylsulfanylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide is sourced from PubChem (CID 95984225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).