2-(1,3-thiazol-5-ylmethylsulfinyl)-5-(trifluoromethyl)aniline

C11H9F3N2OS2 — CID 112645623

IUPAC2-(1,3-thiazol-5-ylmethylsulfinyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)Cc1cncs1
InChIInChI=1S/C11H9F3N2OS2/c12-11(13,14)7-1-2-10(9(15)3-7)19(17)5-8-4-16-6-18-8/h1-4,6H,5,15H2
InChIKeyKPEHXIAPLVRIFS-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.05
Rot. Bonds3

About 2-(1,3-thiazol-5-ylmethylsulfinyl)-5-(trifluoromethyl)aniline

2-(1,3-thiazol-5-ylmethylsulfinyl)-5-(trifluoromethyl)aniline (PubChem CID 112645623) has the molecular formula C11H9F3N2OS2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-(1,3-thiazol-5-ylmethylsulfinyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(1,3-thiazol-5-ylmethylsulfinyl)-5-(trifluoromethyl)aniline
PubChem CID112645623
Molecular FormulaC11H9F3N2OS2
Molecular Weight306.33 g/mol
Exact Mass306.01
IUPAC Name2-(1,3-thiazol-5-ylmethylsulfinyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)Cc1cncs1
InChIInChI=1S/C11H9F3N2OS2/c12-11(13,14)7-1-2-10(9(15)3-7)19(17)5-8-4-16-6-18-8/h1-4,6H,5,15H2
InChIKeyKPEHXIAPLVRIFS-UHFFFAOYSA-N
XLogP3.05
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.05
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 2-(1,3-thiazol-5-ylmethylsulfinyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(1,3-thiazol-5-ylmethylsulfinyl)-5-(trifluoromethyl)aniline (CID 112645623) is 2-(1,3-thiazol-5-ylmethylsulfinyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(1,3-thiazol-5-ylmethylsulfinyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(1,3-thiazol-5-ylmethylsulfinyl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1S(=O)Cc1cncs1.
What is the InChIKey of 2-(1,3-thiazol-5-ylmethylsulfinyl)-5-(trifluoromethyl)aniline?
The InChIKey is KPEHXIAPLVRIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2OS2/c12-11(13,14)7-1-2-10(9(15)3-7)19(17)5-8-4-16-6-18-8/h1-4,6H,5,15H2.
What are the key properties of 2-(1,3-thiazol-5-ylmethylsulfinyl)-5-(trifluoromethyl)aniline?
2-(1,3-thiazol-5-ylmethylsulfinyl)-5-(trifluoromethyl)aniline has a molecular weight of 306.33 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-5-ylmethylsulfinyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 112645623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).