EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S2JCO0983X
EPA CompTox	DTXSID4040266

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S2JCO0983X

EPA CompTox

DTXSID4040266


InChI Key	IXEVGHXRXDBAOB-GBIKHYSHSA-N
Smiles	CC1(C)[C@@H]2CC[C@]1(C)[C@H](C2)OC(=O)CSC#N
InChI	InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10+,13-/m1/s1

InChI Key

IXEVGHXRXDBAOB-GBIKHYSHSA-N

Smiles

CC1(C)[C@@H]2CC[C@]1(C)[C@H](C2)OC(=O)CSC#N

InChI

InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10+,13-/m1/s1

Property Name	Value
Molecular Formula	C13H19N1O2S1
Molecular Weight	253.11
AlogP	2.96
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	50.09
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H19N1O2S1

Molecular Weight

253.11

AlogP

2.96

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

50.09

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	115-31-1
NORMAN SUSDAT
FDA SRS	S2JCO0983X
PubChem	220601
ChemSpider	191330.0

Resources

Reference

CAS NUMBER

115-31-1

NORMAN SUSDAT

FDA SRS

S2JCO0983X

PubChem

220601

ChemSpider

191330.0

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

THANITE

Structure

Physicochemical Descriptors

Cross References