4-(methylamino)-3-(trifluoromethylsulfonyl)benzenethiol

C8H8F3NO2S2 — CID 123720724

IUPAC4-(methylamino)-3-(trifluoromethylsulfonyl)benzenethiol
SMILESCNc1ccc(S)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H8F3NO2S2/c1-12-6-3-2-5(15)4-7(6)16(13,14)8(9,10)11/h2-4,12,15H,1H3
InChIKeyQUWDPYGDWAWMPI-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.31
Rot. Bonds2

About 4-(methylamino)-3-(trifluoromethylsulfonyl)benzenethiol

4-(methylamino)-3-(trifluoromethylsulfonyl)benzenethiol (PubChem CID 123720724) has the molecular formula C8H8F3NO2S2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 4-(methylamino)-3-(trifluoromethylsulfonyl)benzenethiol.

Molecular Properties

Compound Name4-(methylamino)-3-(trifluoromethylsulfonyl)benzenethiol
PubChem CID123720724
Molecular FormulaC8H8F3NO2S2
Molecular Weight271.29 g/mol
Exact Mass270.99
IUPAC Name4-(methylamino)-3-(trifluoromethylsulfonyl)benzenethiol
SMILESCNc1ccc(S)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H8F3NO2S2/c1-12-6-3-2-5(15)4-7(6)16(13,14)8(9,10)11/h2-4,12,15H,1H3
InChIKeyQUWDPYGDWAWMPI-UHFFFAOYSA-N
XLogP2.31
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-3-(trifluoromethylsulfonyl)benzenethiol?
The IUPAC name of 4-(methylamino)-3-(trifluoromethylsulfonyl)benzenethiol (CID 123720724) is 4-(methylamino)-3-(trifluoromethylsulfonyl)benzenethiol.
What is the SMILES notation for 4-(methylamino)-3-(trifluoromethylsulfonyl)benzenethiol?
The canonical SMILES for 4-(methylamino)-3-(trifluoromethylsulfonyl)benzenethiol is CNc1ccc(S)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-(methylamino)-3-(trifluoromethylsulfonyl)benzenethiol?
The InChIKey is QUWDPYGDWAWMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2S2/c1-12-6-3-2-5(15)4-7(6)16(13,14)8(9,10)11/h2-4,12,15H,1H3.
What are the key properties of 4-(methylamino)-3-(trifluoromethylsulfonyl)benzenethiol?
4-(methylamino)-3-(trifluoromethylsulfonyl)benzenethiol has a molecular weight of 271.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-3-(trifluoromethylsulfonyl)benzenethiol is sourced from PubChem (CID 123720724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).