3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyloxolan-2-one

C11H10F3NO2S — CID 43134948

IUPAC3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyloxolan-2-one
SMILESNc1cc(C(F)(F)F)ccc1SC1CCOC1=O
InChIInChI=1S/C11H10F3NO2S/c12-11(13,14)6-1-2-8(7(15)5-6)18-9-3-4-17-10(9)16/h1-2,5,9H,3-4,15H2
InChIKeySLBJBNYFNVUZRJ-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.70
Rot. Bonds2

About 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyloxolan-2-one

3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyloxolan-2-one (PubChem CID 43134948) has the molecular formula C11H10F3NO2S and a molecular weight of 277.27 g/mol. Its IUPAC name is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyloxolan-2-one.

Molecular Properties

Compound Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyloxolan-2-one
PubChem CID43134948
Molecular FormulaC11H10F3NO2S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyloxolan-2-one
SMILESNc1cc(C(F)(F)F)ccc1SC1CCOC1=O
InChIInChI=1S/C11H10F3NO2S/c12-11(13,14)6-1-2-8(7(15)5-6)18-9-3-4-17-10(9)16/h1-2,5,9H,3-4,15H2
InChIKeySLBJBNYFNVUZRJ-UHFFFAOYSA-N
XLogP2.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyloxolan-2-one?
The IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyloxolan-2-one (CID 43134948) is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyloxolan-2-one.
What is the SMILES notation for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyloxolan-2-one?
The canonical SMILES for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyloxolan-2-one is Nc1cc(C(F)(F)F)ccc1SC1CCOC1=O.
What is the InChIKey of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyloxolan-2-one?
The InChIKey is SLBJBNYFNVUZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2S/c12-11(13,14)6-1-2-8(7(15)5-6)18-9-3-4-17-10(9)16/h1-2,5,9H,3-4,15H2.
What are the key properties of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyloxolan-2-one?
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyloxolan-2-one has a molecular weight of 277.27 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyloxolan-2-one is sourced from PubChem (CID 43134948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).