EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID60746391

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID60746391


InChI Key	QSVOWVXHKOQYIP-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCSC(=S)SC(C)(C)C#N
InChI	InChI=1S/C17H31NS3/c1-4-5-6-7-8-9-10-11-12-13-14-20-16(19)21-17(2,3)15-18/h4-14H2,1-3H3

InChI Key

QSVOWVXHKOQYIP-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCSC(=S)SC(C)(C)C#N

InChI

InChI=1S/C17H31NS3/c1-4-5-6-7-8-9-10-11-12-13-14-20-16(19)21-17(2,3)15-18/h4-14H2,1-3H3

Property Name	Value
Molecular Formula	C17H31NS3
Molecular Weight	345.16
AlogP	6.96
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	23.79
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H31NS3

Molecular Weight

345.16

AlogP

6.96

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

23.79

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	870196-83-1
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

870196-83-1

NORMAN SUSDAT

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-CYANO-2-PROPYL DODECYL TRITHIOCARBONATE

Structure

Physicochemical Descriptors

Cross References