EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID20886323

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID20886323


InChI Key	LMZNVANCBNRMPZ-UHFFFAOYSA-M
Smiles	[I-].O(C1=CC=2SC(C=C(SC)CC)=[N+](C2C=C1C)CC)C
InChI	InChI=1/C16H22NOS2.HI/c1-6-12(19-5)9-16-17(7-2)13-8-11(3)14(18-4)10-15(13)20-16;/h8-10H,6-7H2,1-5H3;1H/q+1;/p-1

InChI Key

LMZNVANCBNRMPZ-UHFFFAOYSA-M

Smiles

[I-].O(C1=CC=2SC(C=C(SC)CC)=[N+](C2C=C1C)CC)C

InChI

InChI=1/C16H22NOS2.HI/c1-6-12(19-5)9-16-17(7-2)13-8-11(3)14(18-4)10-15(13)20-16;/h8-10H,6-7H2,1-5H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C16H22NOS2
Molecular Weight	435.02
AlogP	1.64
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	13.11
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H22NOS2

Molecular Weight

435.02

AlogP

1.64

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

13.11

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	63816-01-3
NORMAN SUSDAT
PubChem	113902

Resources

Reference

CAS NUMBER

63816-01-3

NORMAN SUSDAT

PubChem

113902

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

3-ETHYL-6-METHOXY-5-METHYL-2-[2-(METHYLTHIO)BUT-1-ENYL]BENZOTHIAZOLIUM IODIDE

Structure

Physicochemical Descriptors

Cross References