EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40917143

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40917143


InChI Key	LWJYQMDILSTVNM-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCSC(C)CC#N
InChI	InChI=1S/C16H31NS/c1-3-4-5-6-7-8-9-10-11-12-15-18-16(2)13-14-17/h16H,3-13,15H2,1-2H3

InChI Key

LWJYQMDILSTVNM-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCSC(C)CC#N

InChI

InChI=1S/C16H31NS/c1-3-4-5-6-7-8-9-10-11-12-15-18-16(2)13-14-17/h16H,3-13,15H2,1-2H3

Property Name	Value
Molecular Formula	C16H31N1S1
Molecular Weight	269.22
AlogP	5.94
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	23.79
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H31N1S1

Molecular Weight

269.22

AlogP

5.94

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

23.79

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	93918-85-5
NORMAN SUSDAT
PubChem	3022901
ChemSpider	2289276.0

Resources

Reference

CAS NUMBER

93918-85-5

NORMAN SUSDAT

PubChem

3022901

ChemSpider

2289276.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3-(DODECYLSULFANYL)BUTANENITRILE

Structure

Physicochemical Descriptors

Cross References