S-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiohydroxylamine

C7H8F3NS — CID 162589177

IUPACS-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiohydroxylamine
SMILESNSC1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C7H8F3NS/c8-7(9,10)5-1-3-6(12-11)4-2-5/h1-3,6H,4,11H2
InChIKeyIXDMFPHFULIKDQ-UHFFFAOYSA-N
MW195.21 g/mol
LogP2.41
Rot. Bonds1

About S-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiohydroxylamine

S-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiohydroxylamine (PubChem CID 162589177) has the molecular formula C7H8F3NS and a molecular weight of 195.21 g/mol. Its IUPAC name is S-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiohydroxylamine
PubChem CID162589177
Molecular FormulaC7H8F3NS
Molecular Weight195.21 g/mol
Exact Mass195.03
IUPAC NameS-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiohydroxylamine
SMILESNSC1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C7H8F3NS/c8-7(9,10)5-1-3-6(12-11)4-2-5/h1-3,6H,4,11H2
InChIKeyIXDMFPHFULIKDQ-UHFFFAOYSA-N
XLogP2.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiohydroxylamine?
The IUPAC name of S-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiohydroxylamine (CID 162589177) is S-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiohydroxylamine.
What is the SMILES notation for S-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiohydroxylamine?
The canonical SMILES for S-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiohydroxylamine is NSC1C=CC(C(F)(F)F)=CC1.
What is the InChIKey of S-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiohydroxylamine?
The InChIKey is IXDMFPHFULIKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NS/c8-7(9,10)5-1-3-6(12-11)4-2-5/h1-3,6H,4,11H2.
What are the key properties of S-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiohydroxylamine?
S-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiohydroxylamine has a molecular weight of 195.21 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiohydroxylamine is sourced from PubChem (CID 162589177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).