methyl N-methyl-N-[3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]carbamate

C8H11F3N2O4S — CID 54487694

IUPACmethyl N-methyl-N-[3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]carbamate
SMILESCOC(=O)N(C)C(=O)C(CS)NC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O4S/c1-13(7(16)17-2)5(14)4(3-18)12-6(15)8(9,10)11/h4,18H,3H2,1-2H3,(H,12,15)
InChIKeyXTMMTZPCPDCRNC-UHFFFAOYSA-N
MW288.25 g/mol
LogP0.19
Rot. Bonds3

About methyl N-methyl-N-[3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]carbamate

methyl N-methyl-N-[3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]carbamate (PubChem CID 54487694) has the molecular formula C8H11F3N2O4S and a molecular weight of 288.25 g/mol. Its IUPAC name is methyl N-methyl-N-[3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]carbamate.

Molecular Properties

Compound Namemethyl N-methyl-N-[3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]carbamate
PubChem CID54487694
Molecular FormulaC8H11F3N2O4S
Molecular Weight288.25 g/mol
Exact Mass288.04
IUPAC Namemethyl N-methyl-N-[3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]carbamate
SMILESCOC(=O)N(C)C(=O)C(CS)NC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O4S/c1-13(7(16)17-2)5(14)4(3-18)12-6(15)8(9,10)11/h4,18H,3H2,1-2H3,(H,12,15)
InChIKeyXTMMTZPCPDCRNC-UHFFFAOYSA-N
XLogP0.19
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-methyl-N-[3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]carbamate?
The IUPAC name of methyl N-methyl-N-[3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]carbamate (CID 54487694) is methyl N-methyl-N-[3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]carbamate.
What is the SMILES notation for methyl N-methyl-N-[3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]carbamate?
The canonical SMILES for methyl N-methyl-N-[3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]carbamate is COC(=O)N(C)C(=O)C(CS)NC(=O)C(F)(F)F.
What is the InChIKey of methyl N-methyl-N-[3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]carbamate?
The InChIKey is XTMMTZPCPDCRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O4S/c1-13(7(16)17-2)5(14)4(3-18)12-6(15)8(9,10)11/h4,18H,3H2,1-2H3,(H,12,15).
What are the key properties of methyl N-methyl-N-[3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]carbamate?
methyl N-methyl-N-[3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]carbamate has a molecular weight of 288.25 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methyl-N-[3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]carbamate is sourced from PubChem (CID 54487694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).