EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VUV4CY4E7N
EPA CompTox	DTXSID90885782

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VUV4CY4E7N

EPA CompTox

DTXSID90885782


InChI Key	PJZSIZBTDLXGEN-UHFFFAOYSA-N
Smiles	SC(C=C)(C)CCC=C(C)C
InChI	InChI=1/C10H18S/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3

InChI Key

PJZSIZBTDLXGEN-UHFFFAOYSA-N

Smiles

SC(C=C)(C)CCC=C(C)C

InChI

InChI=1/C10H18S/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3

Property Name	Value
Molecular Formula	C10H18S
Molecular Weight	170.11
AlogP	3.61
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H18S

Molecular Weight

170.11

AlogP

3.61

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	39707-47-6
NORMAN SUSDAT
FDA SRS	VUV4CY4E7N
PubChem	170239

Resources

Reference

CAS NUMBER

39707-47-6

NORMAN SUSDAT

FDA SRS

VUV4CY4E7N

PubChem

170239

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

3,7-DIMETHYLOCTA-1,6-DIENE-3-THIOL

Structure

Physicochemical Descriptors

Cross References