EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JZ7Y3897YC
EPA CompTox	DTXSID70927518

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JZ7Y3897YC

EPA CompTox

DTXSID70927518


InChI Key	JLLDUMMFTKVTLS-UHFFFAOYSA-N
Smiles	O=C(O)C1NC(SC1(C)C)C(C)C
InChI	InChI=1/C9H17NO2S/c1-5(2)7-10-6(8(11)12)9(3,4)13-7/h5-7,10H,1-4H3,(H,11,12)

InChI Key

JLLDUMMFTKVTLS-UHFFFAOYSA-N

Smiles

O=C(O)C1NC(SC1(C)C)C(C)C

InChI

InChI=1/C9H17NO2S/c1-5(2)7-10-6(8(11)12)9(3,4)13-7/h5-7,10H,1-4H3,(H,11,12)

Property Name	Value
Molecular Formula	C9H17NO2S
Molecular Weight	203.1
AlogP	1.54
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	49.33
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H17NO2S

Molecular Weight

203.1

AlogP

1.54

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

49.33

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	13206-31-0
NORMAN SUSDAT
FDA SRS	JZ7Y3897YC
PubChem	98398

Resources

Reference

CAS NUMBER

13206-31-0

NORMAN SUSDAT

FDA SRS

JZ7Y3897YC

PubChem

98398

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-ISOPROPYL-5,5-DIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References