EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80369526

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80369526


InChI Key	GTUFEXDPRZPSSZ-UHFFFAOYSA-N
Smiles	CC1C(SC2=CC=CC=C2NC1=O)C
InChI	InChI=1S/C11H13NOS/c1-7-8(2)14-10-6-4-3-5-9(10)12-11(7)13/h3-8H,1-2H3,(H,12,13)

InChI Key

GTUFEXDPRZPSSZ-UHFFFAOYSA-N

Smiles

CC1C(SC2=CC=CC=C2NC1=O)C

InChI

InChI=1S/C11H13NOS/c1-7-8(2)14-10-6-4-3-5-9(10)12-11(7)13/h3-8H,1-2H3,(H,12,13)

Property Name	Value
Molecular Formula	C11H13N1O1S1
Molecular Weight	207.07
AlogP	3.4
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	32.59
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H13N1O1S1

Molecular Weight

207.07

AlogP

3.4

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

32.59

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	120425-66-3
NORMAN SUSDAT
PubChem	2728638
ChemSpider	2010628.0

Resources

Reference

CAS NUMBER

120425-66-3

NORMAN SUSDAT

PubChem

2728638

ChemSpider

2010628.0

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

1,5-BENZOTHIAZEPIN-4(5H)-ONE, 2,3-DIHYDRO-2,3-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References