An official website of the United States government

7-Mercaptoheptanoate

PubChem CID
19809280
Structure
7-Mercaptoheptanoate_small.png
7-Mercaptoheptanoate_3D_Structure.png
Molecular Formula
Synonyms
7-mercaptoheptanoate
Molecular Weight
161.24 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-12-05
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
7-Mercaptoheptanoate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-sulfanylheptanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C7H14O2S/c8-7(9)5-3-1-2-4-6-10/h10H,1-6H2,(H,8,9)/p-1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

AZJTUYPIWZAMTM-UHFFFAOYSA-M
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C(CCCS)CCC(=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C7H13O2S-
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
161.24 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
1.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
161.06362583 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
161.06362583 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
41.1 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
10
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
-1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
88.1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)

5 Pharmacology and Biochemistry

5.1 Biochemical Reactions

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

6.3 Chemical Co-Occurrences in Patents

6.4 Chemical-Disease Co-Occurrences in Patents

7 Interactions and Pathways

7.1 Pathways

8 Information Sources

CONTENTS