3-(difluoromethyl)-4-methylsulfanylaniline

C8H9F2NS — CID 63735682

IUPAC3-(difluoromethyl)-4-methylsulfanylaniline
SMILESCSc1ccc(N)cc1C(F)F
InChIInChI=1S/C8H9F2NS/c1-12-7-3-2-5(11)4-6(7)8(9)10/h2-4,8H,11H2,1H3
InChIKeyWEHCQWGXZHUJBV-UHFFFAOYSA-N
MW189.23 g/mol
LogP2.93
Rot. Bonds2

About 3-(difluoromethyl)-4-methylsulfanylaniline

3-(difluoromethyl)-4-methylsulfanylaniline (PubChem CID 63735682) has the molecular formula C8H9F2NS and a molecular weight of 189.23 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-methylsulfanylaniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-methylsulfanylaniline
PubChem CID63735682
Molecular FormulaC8H9F2NS
Molecular Weight189.23 g/mol
Exact Mass189.04
IUPAC Name3-(difluoromethyl)-4-methylsulfanylaniline
SMILESCSc1ccc(N)cc1C(F)F
InChIInChI=1S/C8H9F2NS/c1-12-7-3-2-5(11)4-6(7)8(9)10/h2-4,8H,11H2,1H3
InChIKeyWEHCQWGXZHUJBV-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 3-(difluoromethyl)-4-methylsulfanylaniline?
The IUPAC name of 3-(difluoromethyl)-4-methylsulfanylaniline (CID 63735682) is 3-(difluoromethyl)-4-methylsulfanylaniline.
What is the SMILES notation for 3-(difluoromethyl)-4-methylsulfanylaniline?
The canonical SMILES for 3-(difluoromethyl)-4-methylsulfanylaniline is CSc1ccc(N)cc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-methylsulfanylaniline?
The InChIKey is WEHCQWGXZHUJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NS/c1-12-7-3-2-5(11)4-6(7)8(9)10/h2-4,8H,11H2,1H3.
What are the key properties of 3-(difluoromethyl)-4-methylsulfanylaniline?
3-(difluoromethyl)-4-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 3-(difluoromethyl)-4-methylsulfanylaniline is sourced from PubChem (CID 63735682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).