methyl N-[4-(trifluoromethylsulfanyl)phenyl]carbamate

C9H8F3NO2S — CID 703323

IUPACmethyl N-[4-(trifluoromethylsulfanyl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO2S/c1-15-8(14)13-6-2-4-7(5-3-6)16-9(10,11)12/h2-5H,1H3,(H,13,14)
InChIKeyZKPUFOVBEJZADA-UHFFFAOYSA-N
MW251.23 g/mol
LogP3.48
Rot. Bonds2

About methyl N-[4-(trifluoromethylsulfanyl)phenyl]carbamate

methyl N-[4-(trifluoromethylsulfanyl)phenyl]carbamate (PubChem CID 703323) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is methyl N-[4-(trifluoromethylsulfanyl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(trifluoromethylsulfanyl)phenyl]carbamate
PubChem CID703323
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC Namemethyl N-[4-(trifluoromethylsulfanyl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO2S/c1-15-8(14)13-6-2-4-7(5-3-6)16-9(10,11)12/h2-5H,1H3,(H,13,14)
InChIKeyZKPUFOVBEJZADA-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(trifluoromethylsulfanyl)phenyl]carbamate?
The IUPAC name of methyl N-[4-(trifluoromethylsulfanyl)phenyl]carbamate (CID 703323) is methyl N-[4-(trifluoromethylsulfanyl)phenyl]carbamate.
What is the SMILES notation for methyl N-[4-(trifluoromethylsulfanyl)phenyl]carbamate?
The canonical SMILES for methyl N-[4-(trifluoromethylsulfanyl)phenyl]carbamate is COC(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of methyl N-[4-(trifluoromethylsulfanyl)phenyl]carbamate?
The InChIKey is ZKPUFOVBEJZADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c1-15-8(14)13-6-2-4-7(5-3-6)16-9(10,11)12/h2-5H,1H3,(H,13,14).
What are the key properties of methyl N-[4-(trifluoromethylsulfanyl)phenyl]carbamate?
methyl N-[4-(trifluoromethylsulfanyl)phenyl]carbamate has a molecular weight of 251.23 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(trifluoromethylsulfanyl)phenyl]carbamate is sourced from PubChem (CID 703323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).