1-isocyanato-3-(trifluoromethylsulfanyl)benzene

C8H4F3NOS — CID 2733391

IUPAC1-isocyanato-3-(trifluoromethylsulfanyl)benzene
SMILESO=C=Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C8H4F3NOS/c9-8(10,11)14-7-3-1-2-6(4-7)12-5-13/h1-4H
InChIKeyUKQVTGGTRAIGHZ-UHFFFAOYSA-N
MW219.19 g/mol
LogP3.27
Rot. Bonds2

About 1-isocyanato-3-(trifluoromethylsulfanyl)benzene

1-isocyanato-3-(trifluoromethylsulfanyl)benzene (PubChem CID 2733391) has the molecular formula C8H4F3NOS and a molecular weight of 219.19 g/mol. Its IUPAC name is 1-isocyanato-3-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-isocyanato-3-(trifluoromethylsulfanyl)benzene
PubChem CID2733391
Molecular FormulaC8H4F3NOS
Molecular Weight219.19 g/mol
Exact Mass219.00
IUPAC Name1-isocyanato-3-(trifluoromethylsulfanyl)benzene
SMILESO=C=Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C8H4F3NOS/c9-8(10,11)14-7-3-1-2-6(4-7)12-5-13/h1-4H
InChIKeyUKQVTGGTRAIGHZ-UHFFFAOYSA-N
XLogP3.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-3-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-isocyanato-3-(trifluoromethylsulfanyl)benzene (CID 2733391) is 1-isocyanato-3-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-isocyanato-3-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-isocyanato-3-(trifluoromethylsulfanyl)benzene is O=C=Nc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 1-isocyanato-3-(trifluoromethylsulfanyl)benzene?
The InChIKey is UKQVTGGTRAIGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NOS/c9-8(10,11)14-7-3-1-2-6(4-7)12-5-13/h1-4H.
What are the key properties of 1-isocyanato-3-(trifluoromethylsulfanyl)benzene?
1-isocyanato-3-(trifluoromethylsulfanyl)benzene has a molecular weight of 219.19 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 2733391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).