S-[2,4-bis(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate;ethane

C13H15F6NOS — CID 143095248

IUPACS-[2,4-bis(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate;ethane
SMILESCC.CN(C)C(=O)Sc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H9F6NOS.C2H6/c1-18(2)9(19)20-8-4-3-6(10(12,13)14)5-7(8)11(15,16)17;1-2/h3-5H,1-2H3;1-2H3
InChIKeyLCEVIIAFMCPLPC-UHFFFAOYSA-N
MW347.32 g/mol
LogP5.52
Rot. Bonds1

About S-[2,4-bis(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate;ethane

S-[2,4-bis(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate;ethane (PubChem CID 143095248) has the molecular formula C13H15F6NOS and a molecular weight of 347.32 g/mol. Its IUPAC name is S-[2,4-bis(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate;ethane.

Molecular Properties

Compound NameS-[2,4-bis(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate;ethane
PubChem CID143095248
Molecular FormulaC13H15F6NOS
Molecular Weight347.32 g/mol
Exact Mass347.08
IUPAC NameS-[2,4-bis(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate;ethane
SMILESCC.CN(C)C(=O)Sc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H9F6NOS.C2H6/c1-18(2)9(19)20-8-4-3-6(10(12,13)14)5-7(8)11(15,16)17;1-2/h3-5H,1-2H3;1-2H3
InChIKeyLCEVIIAFMCPLPC-UHFFFAOYSA-N
XLogP5.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.32
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dimethylthiocarbamic acid S-[4-(trifluoromethyl)phenyl] ester
CID 19794848
S-[3-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate
CID 21161803
S-(4-methylphenyl) N,N-dimethylcarbamothioate
CID 13419715
S-(2-methylphenyl) N,N-dimethylcarbamothioate
CID 14400693
S-[4-[(E)-prop-1-enyl]phenyl] N,N-dimethylcarbamothioate
CID 58828796
2,4-Dimethylbenzenethiol, S-trifluoroacetyl-
CID 91715725
2,4-Dimethylbenzenethiol, S-pentafluoropropionyl-
CID 91715727
S-[3,5-bis(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate
CID 14795409
S-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate
CID 14795411
2,4-Dimethyl(trifluoromethylthio)benzene
CID 20272573
S-[3-(difluoromethyl)phenyl] N,N-dimethylcarbamothioate
CID 58022559
S-[2,4-bis(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate
CID 59713047

Frequently Asked Questions

What is the IUPAC name of S-[2,4-bis(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate;ethane?
The IUPAC name of S-[2,4-bis(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate;ethane (CID 143095248) is S-[2,4-bis(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate;ethane.
What is the SMILES notation for S-[2,4-bis(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate;ethane?
The canonical SMILES for S-[2,4-bis(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate;ethane is CC.CN(C)C(=O)Sc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of S-[2,4-bis(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate;ethane?
The InChIKey is LCEVIIAFMCPLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NOS.C2H6/c1-18(2)9(19)20-8-4-3-6(10(12,13)14)5-7(8)11(15,16)17;1-2/h3-5H,1-2H3;1-2H3.
What are the key properties of S-[2,4-bis(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate;ethane?
S-[2,4-bis(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate;ethane has a molecular weight of 347.32 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,4-bis(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate;ethane is sourced from PubChem (CID 143095248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).