methyl N-[[3-methylsulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate

C11H12F3NO2S — CID 141124335

IUPACmethyl N-[[3-methylsulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(SC)cc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2S/c1-17-10(16)15-6-7-3-8(11(12,13)14)5-9(4-7)18-2/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyQKNZHRNBCJMNMI-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.28
Rot. Bonds3

About methyl N-[[3-methylsulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate

methyl N-[[3-methylsulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 141124335) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is methyl N-[[3-methylsulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-methylsulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID141124335
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Namemethyl N-[[3-methylsulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(SC)cc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2S/c1-17-10(16)15-6-7-3-8(11(12,13)14)5-9(4-7)18-2/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyQKNZHRNBCJMNMI-UHFFFAOYSA-N
XLogP3.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-methylsulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3-methylsulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 141124335) is methyl N-[[3-methylsulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-methylsulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-methylsulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate is COC(=O)NCc1cc(SC)cc(C(F)(F)F)c1.
What is the InChIKey of methyl N-[[3-methylsulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is QKNZHRNBCJMNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-17-10(16)15-6-7-3-8(11(12,13)14)5-9(4-7)18-2/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of methyl N-[[3-methylsulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate?
methyl N-[[3-methylsulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 279.28 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-methylsulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 141124335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).