S-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]thiohydroxylamine

C12H16F3NOS — CID 167006988

IUPACS-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]thiohydroxylamine
SMILESCC(C)(C)c1ccc(OCC(F)(F)F)c(SN)c1
InChIInChI=1S/C12H16F3NOS/c1-11(2,3)8-4-5-9(10(6-8)18-16)17-7-12(13,14)15/h4-6H,7,16H2,1-3H3
InChIKeyYBEXQZZMQNSYTK-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.89
Rot. Bonds3

About S-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]thiohydroxylamine

S-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]thiohydroxylamine (PubChem CID 167006988) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is S-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]thiohydroxylamine
PubChem CID167006988
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC NameS-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]thiohydroxylamine
SMILESCC(C)(C)c1ccc(OCC(F)(F)F)c(SN)c1
InChIInChI=1S/C12H16F3NOS/c1-11(2,3)8-4-5-9(10(6-8)18-16)17-7-12(13,14)15/h4-6H,7,16H2,1-3H3
InChIKeyYBEXQZZMQNSYTK-UHFFFAOYSA-N
XLogP3.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]methanamine
CID 43153637
3-methyl-4-(2,2,2-trifluoroethoxy)aniline
CID 43165621
1-ethoxy-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene
CID 158664029
4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene
CID 18741298
5-methoxy-2-(2,2,2-trifluoroethoxy)aniline
CID 16777766
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 16776854
2-tert-butyl-5-propan-2-yl-3-(2,2,2-trifluoroethoxy)thiophene
CID 162606017
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049
N'-hydroxy-3-methoxy-4-(2,2,2-trifluoroethoxy)benzenecarboximidamide
CID 24695782
4-methoxy-3-(2,2,2-trifluoroethoxy)phenol
CID 167312142
2-tert-butyl-3-(2,2,2-trifluoroethoxy)pyridine
CID 167245617

Frequently Asked Questions

What is the IUPAC name of S-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]thiohydroxylamine?
The IUPAC name of S-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]thiohydroxylamine (CID 167006988) is S-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]thiohydroxylamine.
What is the SMILES notation for S-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]thiohydroxylamine?
The canonical SMILES for S-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]thiohydroxylamine is CC(C)(C)c1ccc(OCC(F)(F)F)c(SN)c1.
What is the InChIKey of S-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]thiohydroxylamine?
The InChIKey is YBEXQZZMQNSYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-11(2,3)8-4-5-9(10(6-8)18-16)17-7-12(13,14)15/h4-6H,7,16H2,1-3H3.
What are the key properties of S-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]thiohydroxylamine?
S-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]thiohydroxylamine has a molecular weight of 279.33 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]thiohydroxylamine is sourced from PubChem (CID 167006988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).