4-prop-2-enylsulfanyl-2-(trifluoromethyl)aniline

C10H10F3NS — CID 70560666

IUPAC4-prop-2-enylsulfanyl-2-(trifluoromethyl)aniline
SMILESC=CCSc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NS/c1-2-5-15-7-3-4-9(14)8(6-7)10(11,12)13/h2-4,6H,1,5,14H2
InChIKeyLVBZOKPWQJUAGM-UHFFFAOYSA-N
MW233.26 g/mol
LogP3.57
Rot. Bonds3

About 4-prop-2-enylsulfanyl-2-(trifluoromethyl)aniline

4-prop-2-enylsulfanyl-2-(trifluoromethyl)aniline (PubChem CID 70560666) has the molecular formula C10H10F3NS and a molecular weight of 233.26 g/mol. Its IUPAC name is 4-prop-2-enylsulfanyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-prop-2-enylsulfanyl-2-(trifluoromethyl)aniline
PubChem CID70560666
Molecular FormulaC10H10F3NS
Molecular Weight233.26 g/mol
Exact Mass233.05
IUPAC Name4-prop-2-enylsulfanyl-2-(trifluoromethyl)aniline
SMILESC=CCSc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NS/c1-2-5-15-7-3-4-9(14)8(6-7)10(11,12)13/h2-4,6H,1,5,14H2
InChIKeyLVBZOKPWQJUAGM-UHFFFAOYSA-N
XLogP3.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-prop-2-enylsulfanyl-2-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enylsulfanyl-2-(trifluoromethyl)aniline?
The IUPAC name of 4-prop-2-enylsulfanyl-2-(trifluoromethyl)aniline (CID 70560666) is 4-prop-2-enylsulfanyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-prop-2-enylsulfanyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-prop-2-enylsulfanyl-2-(trifluoromethyl)aniline is C=CCSc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-prop-2-enylsulfanyl-2-(trifluoromethyl)aniline?
The InChIKey is LVBZOKPWQJUAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NS/c1-2-5-15-7-3-4-9(14)8(6-7)10(11,12)13/h2-4,6H,1,5,14H2.
What are the key properties of 4-prop-2-enylsulfanyl-2-(trifluoromethyl)aniline?
4-prop-2-enylsulfanyl-2-(trifluoromethyl)aniline has a molecular weight of 233.26 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enylsulfanyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 70560666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).