EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID6051300

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID6051300


InChI Key	QXLZSNUTPJQQHW-UHFFFAOYSA-N
Smiles	CCCCS(=O)(=O)SCCl
InChI	InChI=1S/C5H11ClO2S2/c1-2-3-4-10(7,8)9-5-6/h2-5H2,1H3

InChI Key

QXLZSNUTPJQQHW-UHFFFAOYSA-N

Smiles

CCCCS(=O)(=O)SCCl

InChI

InChI=1S/C5H11ClO2S2/c1-2-3-4-10(7,8)9-5-6/h2-5H2,1H3

Property Name	Value
Molecular Formula	C5H11ClO2S2
Molecular Weight	201.99
AlogP	2.05
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	34.14
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C5H11ClO2S2

Molecular Weight

201.99

AlogP

2.05

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

34.14

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	16008-31-4
NORMAN SUSDAT
PubChem	71586998

Resources

Reference

CAS NUMBER

16008-31-4

NORMAN SUSDAT

PubChem

71586998

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...

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Last update: Monday, 3 November 2025

S-CHLOROMETHYL BUTANETHIOLSULFONATE

Structure

Physicochemical Descriptors

Cross References