tert-butyl N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]carbamate

C14H18F3NO2S — CID 89451546

IUPACtert-butyl N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]carbamate
SMILESCSCc1cc(NC(=O)OC(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2S/c1-13(2,3)20-12(19)18-11-6-9(8-21-4)5-10(7-11)14(15,16)17/h5-7H,8H2,1-4H3,(H,18,19)
InChIKeyMEJDHAZNAOAIJV-UHFFFAOYSA-N
MW321.36 g/mol
LogP4.92
Rot. Bonds3

About tert-butyl N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 89451546) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is tert-butyl N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]carbamate
PubChem CID89451546
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Nametert-butyl N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]carbamate
SMILESCSCc1cc(NC(=O)OC(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2S/c1-13(2,3)20-12(19)18-11-6-9(8-21-4)5-10(7-11)14(15,16)17/h5-7H,8H2,1-4H3,(H,18,19)
InChIKeyMEJDHAZNAOAIJV-UHFFFAOYSA-N
XLogP4.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]carbamate (CID 89451546) is tert-butyl N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]carbamate is CSCc1cc(NC(=O)OC(C)(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is MEJDHAZNAOAIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-13(2,3)20-12(19)18-11-6-9(8-21-4)5-10(7-11)14(15,16)17/h5-7H,8H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 321.36 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 89451546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).