Octanethioic acid, hexyl ester
PubChem CID
521667
Structure
Molecular Formula
Synonyms
- Octanethioic acid, hexyl ester
- S-Hexyloctanethioate
- 55590-85-7
- Octanethioic acid, S-hexyl ester
- S-Hexyl octanethioate
Molecular Weight
244.44 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-27
- Modify:2025-01-18
Chemical Structure Depiction
S-hexyl octanethioate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C14H28OS/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
ARKGQSZBBOGCSX-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCC(=O)SCCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C14H28OS
Computed by PubChem 2.1 (PubChem release 2019.06.18)
55590-85-7
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
244.44 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
244.18608669 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
244.18608669 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
42.4 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
157
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 2011.04.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplusS-Hexyloctanethioatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0055590857ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxS-Hexyl octanethioatehttps://comptox.epa.gov/dashboard/DTXSID80970934
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawOctanethioic acid, S-hexyl esterhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBaseOctanethioic acid, S-hexyl esterhttps://spectrabase.com/spectrum/3YWykXZkjo1Octanethioic acid, S-hexyl esterhttps://spectrabase.com/spectrum/DBNz1GZ5E
- WikidataS-Hexyl octanethioatehttps://www.wikidata.org/wiki/Q82954280
- PubChem
CONTENTS