EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NZT1CT5W8U
EPA CompTox	DTXSID1067837

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NZT1CT5W8U

EPA CompTox

DTXSID1067837


InChI Key	IZVXTRDVESJRTA-UHFFFAOYSA-N
Smiles	CC(C)SC(=O)C=C(C)C
InChI	InChI=1S/C8H14OS/c1-6(2)5-8(9)10-7(3)4/h5,7H,1-4H3

InChI Key

IZVXTRDVESJRTA-UHFFFAOYSA-N

Smiles

CC(C)SC(=O)C=C(C)C

InChI

InChI=1S/C8H14OS/c1-6(2)5-8(9)10-7(3)4/h5,7H,1-4H3

Property Name	Value
Molecular Formula	C8H14O1S1
Molecular Weight	158.08
AlogP	2.62
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H14O1S1

Molecular Weight

158.08

AlogP

2.62

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	34365-79-2
NORMAN SUSDAT
FDA SRS	NZT1CT5W8U
PubChem	118658
ChemSpider	106035.0

Resources

Reference

CAS NUMBER

34365-79-2

NORMAN SUSDAT

FDA SRS

NZT1CT5W8U

PubChem

118658

ChemSpider

106035.0

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

2-BUTENETHIOIC ACID, 3-METHYL-, S-(1-METHYLETHYL) ESTER

Structure

Physicochemical Descriptors

Cross References