EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70865385

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70865385


InChI Key	SQLPTSMJAQPVKR-UHFFFAOYSA-N
Smiles	CS(=O)(=O)c1nnc(s1)C(F)(F)F
InChI	InChI=1S/C4H3F3N2O2S2/c1-13(10,11)3-9-8-2(12-3)4(5,6)7/h1H3

InChI Key

SQLPTSMJAQPVKR-UHFFFAOYSA-N

Smiles

CS(=O)(=O)c1nnc(s1)C(F)(F)F

InChI

InChI=1S/C4H3F3N2O2S2/c1-13(10,11)3-9-8-2(12-3)4(5,6)7/h1H3

Property Name	Value
Molecular Formula	C4H3F3N2O2S2
Molecular Weight	231.96
AlogP	0.96
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	59.92
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C4H3F3N2O2S2

Molecular Weight

231.96

AlogP

0.96

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

1.0

Polar Surface Area

59.92

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	27603-25-4
NORMAN SUSDAT
PubChem	5062481
ChemSpider	4239546.0

Resources

Reference

CAS NUMBER

27603-25-4

NORMAN SUSDAT

PubChem

5062481

ChemSpider

4239546.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1,3,4-THIADIAZOLE, 2-(METHYLSULFONYL)-5-(TRIFLUOROMETHYL)-

Structure

Physicochemical Descriptors

Cross References