3-methylsulfanyl-5-(trifluoromethyl)aniline

C8H8F3NS — CID 91880821

IUPAC3-methylsulfanyl-5-(trifluoromethyl)aniline
SMILESCSc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C8H8F3NS/c1-13-7-3-5(8(9,10)11)2-6(12)4-7/h2-4H,12H2,1H3
InChIKeyYPWNWLBCPUYAQM-UHFFFAOYSA-N
MW207.22 g/mol
LogP3.01
Rot. Bonds1

About 3-methylsulfanyl-5-(trifluoromethyl)aniline

3-methylsulfanyl-5-(trifluoromethyl)aniline (PubChem CID 91880821) has the molecular formula C8H8F3NS and a molecular weight of 207.22 g/mol. Its IUPAC name is 3-methylsulfanyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-methylsulfanyl-5-(trifluoromethyl)aniline
PubChem CID91880821
Molecular FormulaC8H8F3NS
Molecular Weight207.22 g/mol
Exact Mass207.03
IUPAC Name3-methylsulfanyl-5-(trifluoromethyl)aniline
SMILESCSc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C8H8F3NS/c1-13-7-3-5(8(9,10)11)2-6(12)4-7/h2-4H,12H2,1H3
InChIKeyYPWNWLBCPUYAQM-UHFFFAOYSA-N
XLogP3.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methylsulfanyl-5-(trifluoromethyl)aniline?
The IUPAC name of 3-methylsulfanyl-5-(trifluoromethyl)aniline (CID 91880821) is 3-methylsulfanyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-methylsulfanyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-methylsulfanyl-5-(trifluoromethyl)aniline is CSc1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-methylsulfanyl-5-(trifluoromethyl)aniline?
The InChIKey is YPWNWLBCPUYAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NS/c1-13-7-3-5(8(9,10)11)2-6(12)4-7/h2-4H,12H2,1H3.
What are the key properties of 3-methylsulfanyl-5-(trifluoromethyl)aniline?
3-methylsulfanyl-5-(trifluoromethyl)aniline has a molecular weight of 207.22 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 91880821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).