EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID101005262

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID101005262


InChI Key	PTDKEPLJMRZWRB-UHFFFAOYSA-N
Smiles	SC(C)(CC)C(C)C
InChI	InChI=1/C7H16S/c1-5-7(4,8)6(2)3/h6,8H,5H2,1-4H3

InChI Key

PTDKEPLJMRZWRB-UHFFFAOYSA-N

Smiles

SC(C)(CC)C(C)C

InChI

InChI=1/C7H16S/c1-5-7(4,8)6(2)3/h6,8H,5H2,1-4H3

Property Name	Value
Molecular Formula	C7H16S
Molecular Weight	132.1
AlogP	2.74
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C7H16S

Molecular Weight

132.1

AlogP

2.74

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	84962-78-7
NORMAN SUSDAT
PubChem	3020257

Resources

Reference

CAS NUMBER

84962-78-7

NORMAN SUSDAT

PubChem

3020257

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

2,3-DIMETHYLPENTANE-3-THIOL

Structure

Physicochemical Descriptors

Cross References