EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40204222

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40204222


InChI Key	JDPITNFDYXOKRM-UHFFFAOYSA-N
Smiles	COc1cc2c(sc(=S)[nH]2)cc1
InChI	InChI=1S/C8H7NOS2/c1-10-5-2-3-7-6(4-5)9-8(11)12-7/h2-4H,1H3,(H,9,11)

InChI Key

JDPITNFDYXOKRM-UHFFFAOYSA-N

Smiles

COc1cc2c(sc(=S)[nH]2)cc1

InChI

InChI=1S/C8H7NOS2/c1-10-5-2-3-7-6(4-5)9-8(11)12-7/h2-4H,1H3,(H,9,11)

Property Name	Value
Molecular Formula	C8H7N1O1S2
Molecular Weight	197.0
AlogP	2.59
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	22.12
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H7N1O1S2

Molecular Weight

197.0

AlogP

2.59

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

22.12

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	55690-60-3
NORMAN SUSDAT
PubChem	2830679
ChemSpider	2108521.0

Resources

Reference

CAS NUMBER

55690-60-3

NORMAN SUSDAT

PubChem

2830679

ChemSpider

2108521.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

5-METHOXYBENZOTHIAZOLE-2(3H)-THIONE

Structure

Physicochemical Descriptors

Cross References