S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine

C7H8F3NS — CID 144797821

IUPACS-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine
SMILESNSC1=CC=CC(C(F)(F)F)C1
InChIInChI=1S/C7H8F3NS/c8-7(9,10)5-2-1-3-6(4-5)12-11/h1-3,5H,4,11H2
InChIKeyMGKFUQARSMELJJ-UHFFFAOYSA-N
MW195.21 g/mol
LogP2.62
Rot. Bonds1

About S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine

S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine (PubChem CID 144797821) has the molecular formula C7H8F3NS and a molecular weight of 195.21 g/mol. Its IUPAC name is S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine
PubChem CID144797821
Molecular FormulaC7H8F3NS
Molecular Weight195.21 g/mol
Exact Mass195.03
IUPAC NameS-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine
SMILESNSC1=CC=CC(C(F)(F)F)C1
InChIInChI=1S/C7H8F3NS/c8-7(9,10)5-2-1-3-6(4-5)12-11/h1-3,5H,4,11H2
InChIKeyMGKFUQARSMELJJ-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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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Related Compounds

1-(Disulfanyl)-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 123201873
S-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]thiohydroxylamine
CID 144873646
6-(Trifluoromethyl)cyclohexa-2,4-diene-1-thione
CID 151722500
S-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiohydroxylamine
CID 162589177
4-(Trifluoromethyl)cyclohexa-1,5-diene-1-thiol
CID 162602120
S-(4-methylcyclohexa-1,5-dien-1-yl)thiohydroxylamine
CID 166944546

Frequently Asked Questions

What is the IUPAC name of S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine?
The IUPAC name of S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine (CID 144797821) is S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine.
What is the SMILES notation for S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine?
The canonical SMILES for S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine is NSC1=CC=CC(C(F)(F)F)C1.
What is the InChIKey of S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine?
The InChIKey is MGKFUQARSMELJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NS/c8-7(9,10)5-2-1-3-6(4-5)12-11/h1-3,5H,4,11H2.
What are the key properties of S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine?
S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine has a molecular weight of 195.21 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiohydroxylamine is sourced from PubChem (CID 144797821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).