4-(thiophen-2-ylsulfinylmethyl)-3-(trifluoromethyl)aniline

C12H10F3NOS2 — CID 81116978

IUPAC4-(thiophen-2-ylsulfinylmethyl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(CS(=O)c2cccs2)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NOS2/c13-12(14,15)10-6-9(16)4-3-8(10)7-19(17)11-2-1-5-18-11/h1-6H,7,16H2
InChIKeyWZTOCZDFCGFXBL-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.66
Rot. Bonds3

About 4-(thiophen-2-ylsulfinylmethyl)-3-(trifluoromethyl)aniline

4-(thiophen-2-ylsulfinylmethyl)-3-(trifluoromethyl)aniline (PubChem CID 81116978) has the molecular formula C12H10F3NOS2 and a molecular weight of 305.35 g/mol. Its IUPAC name is 4-(thiophen-2-ylsulfinylmethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(thiophen-2-ylsulfinylmethyl)-3-(trifluoromethyl)aniline
PubChem CID81116978
Molecular FormulaC12H10F3NOS2
Molecular Weight305.35 g/mol
Exact Mass305.02
IUPAC Name4-(thiophen-2-ylsulfinylmethyl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(CS(=O)c2cccs2)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NOS2/c13-12(14,15)10-6-9(16)4-3-8(10)7-19(17)11-2-1-5-18-11/h1-6H,7,16H2
InChIKeyWZTOCZDFCGFXBL-UHFFFAOYSA-N
XLogP3.66
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(thiophen-2-ylsulfinylmethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(thiophen-2-ylsulfinylmethyl)-3-(trifluoromethyl)aniline (CID 81116978) is 4-(thiophen-2-ylsulfinylmethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(thiophen-2-ylsulfinylmethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(thiophen-2-ylsulfinylmethyl)-3-(trifluoromethyl)aniline is Nc1ccc(CS(=O)c2cccs2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(thiophen-2-ylsulfinylmethyl)-3-(trifluoromethyl)aniline?
The InChIKey is WZTOCZDFCGFXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NOS2/c13-12(14,15)10-6-9(16)4-3-8(10)7-19(17)11-2-1-5-18-11/h1-6H,7,16H2.
What are the key properties of 4-(thiophen-2-ylsulfinylmethyl)-3-(trifluoromethyl)aniline?
4-(thiophen-2-ylsulfinylmethyl)-3-(trifluoromethyl)aniline has a molecular weight of 305.35 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiophen-2-ylsulfinylmethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81116978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).