O-ethyl [3-(trifluoromethylsulfonylamino)phenyl]methylsulfanylmethanethioate

C11H12F3NO3S3 — CID 147553161

IUPACO-ethyl [3-(trifluoromethylsulfonylamino)phenyl]methylsulfanylmethanethioate
SMILESCCOC(=S)SCc1cccc(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO3S3/c1-2-18-10(19)20-7-8-4-3-5-9(6-8)15-21(16,17)11(12,13)14/h3-6,15H,2,7H2,1H3
InChIKeyFREBZUVNRDOYFC-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.50
Rot. Bonds5

About O-ethyl [3-(trifluoromethylsulfonylamino)phenyl]methylsulfanylmethanethioate

O-ethyl [3-(trifluoromethylsulfonylamino)phenyl]methylsulfanylmethanethioate (PubChem CID 147553161) has the molecular formula C11H12F3NO3S3 and a molecular weight of 359.42 g/mol. Its IUPAC name is O-ethyl [3-(trifluoromethylsulfonylamino)phenyl]methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [3-(trifluoromethylsulfonylamino)phenyl]methylsulfanylmethanethioate
PubChem CID147553161
Molecular FormulaC11H12F3NO3S3
Molecular Weight359.42 g/mol
Exact Mass358.99
IUPAC NameO-ethyl [3-(trifluoromethylsulfonylamino)phenyl]methylsulfanylmethanethioate
SMILESCCOC(=S)SCc1cccc(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO3S3/c1-2-18-10(19)20-7-8-4-3-5-9(6-8)15-21(16,17)11(12,13)14/h3-6,15H,2,7H2,1H3
InChIKeyFREBZUVNRDOYFC-UHFFFAOYSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate
CID 86596855
N-(3-aminophenyl)-1,1,1-trifluoromethanesulfonamide;methane;pentane
CID 158345532
2-methylpropane;1,1,1-trifluoro-N-(3-methylphenyl)methanesulfonamide
CID 142166651
1,1,1-trifluoro-N-[3-(4-methylphenyl)phenyl]methanesulfonamide
CID 175234546
N-[3-(aminomethyl)phenyl]methanesulfonamide
CID 10495443
N-[3-(3,4-dimethylbenzoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 71388181
O-ethyl [4,5-bis(ethoxycarbothioylsulfanylmethyl)-2-(oxocarbamothioylsulfanylmethyl)phenyl]methylsulfanylmethanethioate
CID 89003152
N-(4-aminophenyl)-1,1,1-trifluoromethanesulfonamide
CID 43602626
sodium N-(3-ethoxycarbonylphenyl)sulfamate
CID 23679809
1-(aminomethyl)-3-(diethylsulfamoylamino)benzene
CID 28783219
N-(3-ethylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 118346578
1,1,1-trifluoro-N-[3-[2-[[4-fluoro-3-(4-methoxyphenyl)phenyl]methoxy]ethyl]phenyl]methanesulfonamide
CID 22340161

Frequently Asked Questions

What is the IUPAC name of O-ethyl [3-(trifluoromethylsulfonylamino)phenyl]methylsulfanylmethanethioate?
The IUPAC name of O-ethyl [3-(trifluoromethylsulfonylamino)phenyl]methylsulfanylmethanethioate (CID 147553161) is O-ethyl [3-(trifluoromethylsulfonylamino)phenyl]methylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl [3-(trifluoromethylsulfonylamino)phenyl]methylsulfanylmethanethioate?
The canonical SMILES for O-ethyl [3-(trifluoromethylsulfonylamino)phenyl]methylsulfanylmethanethioate is CCOC(=S)SCc1cccc(NS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of O-ethyl [3-(trifluoromethylsulfonylamino)phenyl]methylsulfanylmethanethioate?
The InChIKey is FREBZUVNRDOYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S3/c1-2-18-10(19)20-7-8-4-3-5-9(6-8)15-21(16,17)11(12,13)14/h3-6,15H,2,7H2,1H3.
What are the key properties of O-ethyl [3-(trifluoromethylsulfonylamino)phenyl]methylsulfanylmethanethioate?
O-ethyl [3-(trifluoromethylsulfonylamino)phenyl]methylsulfanylmethanethioate has a molecular weight of 359.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [3-(trifluoromethylsulfonylamino)phenyl]methylsulfanylmethanethioate is sourced from PubChem (CID 147553161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).