5-(difluoromethyl)-2-methylsulfanylaniline

C8H9F2NS — CID 130524162

IUPAC5-(difluoromethyl)-2-methylsulfanylaniline
SMILESCSc1ccc(C(F)F)cc1N
InChIInChI=1S/C8H9F2NS/c1-12-7-3-2-5(8(9)10)4-6(7)11/h2-4,8H,11H2,1H3
InChIKeyNNQPJUKEHAPPMG-UHFFFAOYSA-N
MW189.23 g/mol
LogP2.93
Rot. Bonds2

About 5-(difluoromethyl)-2-methylsulfanylaniline

5-(difluoromethyl)-2-methylsulfanylaniline (PubChem CID 130524162) has the molecular formula C8H9F2NS and a molecular weight of 189.23 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-methylsulfanylaniline.

Molecular Properties

Compound Name5-(difluoromethyl)-2-methylsulfanylaniline
PubChem CID130524162
Molecular FormulaC8H9F2NS
Molecular Weight189.23 g/mol
Exact Mass189.04
IUPAC Name5-(difluoromethyl)-2-methylsulfanylaniline
SMILESCSc1ccc(C(F)F)cc1N
InChIInChI=1S/C8H9F2NS/c1-12-7-3-2-5(8(9)10)4-6(7)11/h2-4,8H,11H2,1H3
InChIKeyNNQPJUKEHAPPMG-UHFFFAOYSA-N
XLogP2.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 52.93
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 5-(difluoromethyl)-2-methylsulfanylaniline?
The IUPAC name of 5-(difluoromethyl)-2-methylsulfanylaniline (CID 130524162) is 5-(difluoromethyl)-2-methylsulfanylaniline.
What is the SMILES notation for 5-(difluoromethyl)-2-methylsulfanylaniline?
The canonical SMILES for 5-(difluoromethyl)-2-methylsulfanylaniline is CSc1ccc(C(F)F)cc1N.
What is the InChIKey of 5-(difluoromethyl)-2-methylsulfanylaniline?
The InChIKey is NNQPJUKEHAPPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NS/c1-12-7-3-2-5(8(9)10)4-6(7)11/h2-4,8H,11H2,1H3.
What are the key properties of 5-(difluoromethyl)-2-methylsulfanylaniline?
5-(difluoromethyl)-2-methylsulfanylaniline has a molecular weight of 189.23 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-methylsulfanylaniline is sourced from PubChem (CID 130524162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).