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


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


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
Hydrogen Bond Donor	0.0
Number of Rotational Bond	12.0
Polar Surface Area	23.79
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H31NS3

Molecular Weight

345.16

AlogP

6.96

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

12.0

Polar Surface Area

23.79

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	870196-83-1
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

870196-83-1

NORMAN SUSDAT


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

2-CYANO-2-PROPYL DODECYL TRITHIOCARBONATE

Structure

Physicochemical Descriptors

Cross References