EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	011EVD3QYF
EPA CompTox	DTXSID20210008

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

011EVD3QYF

EPA CompTox

DTXSID20210008


InChI Key	JOCKEOCKSBOIQA-UHFFFAOYSA-N
Smiles	CSC(=O)CCC(C)C
InChI	InChI=1S/C7H14OS/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3

InChI Key

JOCKEOCKSBOIQA-UHFFFAOYSA-N

Smiles

CSC(=O)CCC(C)C

InChI

InChI=1S/C7H14OS/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C7H14O1S1
Molecular Weight	146.08
AlogP	2.31
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H14O1S1

Molecular Weight

146.08

AlogP

2.31

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	61122-71-2
NORMAN SUSDAT
FDA SRS	011EVD3QYF
PubChem	46779070
ChemSpider	21105942.0

Resources

Reference

CAS NUMBER

61122-71-2

NORMAN SUSDAT

FDA SRS

011EVD3QYF

PubChem

46779070

ChemSpider

21105942.0

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 4-METHYLPENTANETHIOATE

Structure

Physicochemical Descriptors

Cross References