S-[4-amino-3-(trifluoromethylsulfinyl)phenyl]thiohydroxylamine

C7H7F3N2OS2 — CID 170584529

IUPACS-[4-amino-3-(trifluoromethylsulfinyl)phenyl]thiohydroxylamine
SMILESNSc1ccc(N)c(S(=O)C(F)(F)F)c1
InChIInChI=1S/C7H7F3N2OS2/c8-7(9,10)15(13)6-3-4(14-12)1-2-5(6)11/h1-3H,11-12H2
InChIKeyQUHSGMMEVRXVDD-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.86
Rot. Bonds2

About S-[4-amino-3-(trifluoromethylsulfinyl)phenyl]thiohydroxylamine

S-[4-amino-3-(trifluoromethylsulfinyl)phenyl]thiohydroxylamine (PubChem CID 170584529) has the molecular formula C7H7F3N2OS2 and a molecular weight of 256.27 g/mol. Its IUPAC name is S-[4-amino-3-(trifluoromethylsulfinyl)phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-amino-3-(trifluoromethylsulfinyl)phenyl]thiohydroxylamine
PubChem CID170584529
Molecular FormulaC7H7F3N2OS2
Molecular Weight256.27 g/mol
Exact Mass256.00
IUPAC NameS-[4-amino-3-(trifluoromethylsulfinyl)phenyl]thiohydroxylamine
SMILESNSc1ccc(N)c(S(=O)C(F)(F)F)c1
InChIInChI=1S/C7H7F3N2OS2/c8-7(9,10)15(13)6-3-4(14-12)1-2-5(6)11/h1-3H,11-12H2
InChIKeyQUHSGMMEVRXVDD-UHFFFAOYSA-N
XLogP1.86
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(R)-trifluoromethylsulfinyl]pyridin-4-amine
CID 124747746
2-fluoro-4-(trifluoromethylsulfinyl)aniline
CID 81190240
2-chloro-5-(trifluoromethylsulfinyl)aniline
CID 158266588
2,5-diaminobenzenesulfinate
CID 57291040
4-methyl-2-(2,2,2-trifluoroethylsulfinyl)aniline
CID 81182795
2-amino-5-fluorobenzenesulfinamide
CID 142349691
2,6-dibromo-4-(trifluoromethylsulfinyl)aniline
CID 66871917
S-(4-aminophenyl)thiohydroxylamine
CID 57126015
4-propan-2-ylsulfanyl-2-(trifluoromethyl)aniline
CID 20531429
S-[4-(trifluoromethoxy)phenyl]thiohydroxylamine
CID 87768766
5-[(S)-trifluoromethylsulfinyl]pyridin-2-amine
CID 124744563
4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline
CID 115519846

Frequently Asked Questions

What is the IUPAC name of S-[4-amino-3-(trifluoromethylsulfinyl)phenyl]thiohydroxylamine?
The IUPAC name of S-[4-amino-3-(trifluoromethylsulfinyl)phenyl]thiohydroxylamine (CID 170584529) is S-[4-amino-3-(trifluoromethylsulfinyl)phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-amino-3-(trifluoromethylsulfinyl)phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-amino-3-(trifluoromethylsulfinyl)phenyl]thiohydroxylamine is NSc1ccc(N)c(S(=O)C(F)(F)F)c1.
What is the InChIKey of S-[4-amino-3-(trifluoromethylsulfinyl)phenyl]thiohydroxylamine?
The InChIKey is QUHSGMMEVRXVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2OS2/c8-7(9,10)15(13)6-3-4(14-12)1-2-5(6)11/h1-3H,11-12H2.
What are the key properties of S-[4-amino-3-(trifluoromethylsulfinyl)phenyl]thiohydroxylamine?
S-[4-amino-3-(trifluoromethylsulfinyl)phenyl]thiohydroxylamine has a molecular weight of 256.27 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-amino-3-(trifluoromethylsulfinyl)phenyl]thiohydroxylamine is sourced from PubChem (CID 170584529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).