EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TV2YT5FVUQ
EPA CompTox	DTXSID20207978

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TV2YT5FVUQ

EPA CompTox

DTXSID20207978


InChI Key	RQVWTMCUTHKGCM-UHFFFAOYSA-N
Smiles	CSC(=O)c1ccccc1
InChI	InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

InChI Key

RQVWTMCUTHKGCM-UHFFFAOYSA-N

Smiles

CSC(=O)c1ccccc1

InChI

InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

Property Name	Value
Molecular Formula	C8H8O1S1
Molecular Weight	152.03
AlogP	2.19
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H8O1S1

Molecular Weight

152.03

AlogP

2.19

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	5925-68-8
NORMAN SUSDAT
FDA SRS	TV2YT5FVUQ
PubChem	80024
ChemSpider	72278.0

Resources

Reference

CAS NUMBER

5925-68-8

NORMAN SUSDAT

FDA SRS

TV2YT5FVUQ

PubChem

80024

ChemSpider

72278.0

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

S-METHYL THIOBENZOATE

Structure

Physicochemical Descriptors

Cross References