EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5M3H598CDM
EPA CompTox	DTXSID50239222

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5M3H598CDM

EPA CompTox

DTXSID50239222


InChI Key	SGMHGVVTMOGJMX-UHFFFAOYSA-N
Smiles	SCC(=O)Nc1ccc2ccccc2c1
InChI	InChI=1S/C12H11NOS/c14-12(8-15)13-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,15H,8H2,(H,13,14)

InChI Key

SGMHGVVTMOGJMX-UHFFFAOYSA-N

Smiles

SCC(=O)Nc1ccc2ccccc2c1

InChI

InChI=1S/C12H11NOS/c14-12(8-15)13-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,15H,8H2,(H,13,14)

Property Name	Value
Molecular Formula	C12H11N1O1S1
Molecular Weight	217.06
AlogP	3.36
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	32.59
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H11N1O1S1

Molecular Weight

217.06

AlogP

3.36

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

32.59

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	93-42-5
NORMAN SUSDAT
FDA SRS	5M3H598CDM
PubChem	66733
ChemSpider	60099.0

Resources

Reference

CAS NUMBER

93-42-5

NORMAN SUSDAT

FDA SRS

5M3H598CDM

PubChem

66733

ChemSpider

60099.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

THIONALIDE

Structure

Physicochemical Descriptors

Cross References