EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	GXS2KD4CFZ

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

GXS2KD4CFZ


InChI Key	VIFOAZNEQRHREM-UHFFFAOYSA-N
Smiles	CNC(=O)C1=CC=CC=C1S
InChI	InChI=1S/C8H9NOS/c1-9-8(10)6-4-2-3-5-7(6)11/h2-5,11H,1H3,(H,9,10)

InChI Key

VIFOAZNEQRHREM-UHFFFAOYSA-N

Smiles

CNC(=O)C1=CC=CC=C1S

InChI

InChI=1S/C8H9NOS/c1-9-8(10)6-4-2-3-5-7(6)11/h2-5,11H,1H3,(H,9,10)

Property Name	Value
Molecular Formula	C8H9NOS
Molecular Weight	167.04
AlogP	1.91
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	32.59
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H9NOS

Molecular Weight

167.04

AlogP

1.91

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

32.59

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	20054-45-9
NORMAN SUSDAT
FDA SRS	GXS2KD4CFZ
PubChem	4525601

Resources

Reference

CAS NUMBER

20054-45-9

NORMAN SUSDAT

FDA SRS

GXS2KD4CFZ

PubChem

4525601

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

2-MERCAPTO-N-METHYLBENZAMIDE

Structure

Physicochemical Descriptors

Cross References