S-octanoyl octanethioate

C16H30O2S — CID 12951368

IUPACS-octanoyl octanethioate
SMILESCCCCCCCC(=O)SC(=O)CCCCCCC
InChIInChI=1S/C16H30O2S/c1-3-5-7-9-11-13-15(17)19-16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3
InChIKeyAUJUQSVHHMTUQR-UHFFFAOYSA-N
MW286.48 g/mol
LogP5.49
Rot. Bonds12

About S-octanoyl octanethioate

S-octanoyl octanethioate (PubChem CID 12951368) has the molecular formula C16H30O2S and a molecular weight of 286.48 g/mol. Its IUPAC name is S-octanoyl octanethioate.

Molecular Properties

Compound NameS-octanoyl octanethioate
PubChem CID12951368
Molecular FormulaC16H30O2S
Molecular Weight286.48 g/mol
Exact Mass286.20
IUPAC NameS-octanoyl octanethioate
SMILESCCCCCCCC(=O)SC(=O)CCCCCCC
InChIInChI=1S/C16H30O2S/c1-3-5-7-9-11-13-15(17)19-16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3
InChIKeyAUJUQSVHHMTUQR-UHFFFAOYSA-N
XLogP5.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-octanoyl octanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-methyl heptanethioate
CID 539067
S-octanoyl octanethioate;triethoxy(propyl)silane
CID 175133378
S-butyl nonanethioate
CID 10421399
nonatriacontane-8,29-dione
CID 150237018
pentacosane-7,19-dione
CID 139254510
nonatriacontane-16,17-dione
CID 175447711
nonadecan-7-one
CID 12913434
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octadecane-9,10-dione
CID 10902085

Frequently Asked Questions

What is the IUPAC name of S-octanoyl octanethioate?
The IUPAC name of S-octanoyl octanethioate (CID 12951368) is S-octanoyl octanethioate.
What is the SMILES notation for S-octanoyl octanethioate?
The canonical SMILES for S-octanoyl octanethioate is CCCCCCCC(=O)SC(=O)CCCCCCC.
What is the InChIKey of S-octanoyl octanethioate?
The InChIKey is AUJUQSVHHMTUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2S/c1-3-5-7-9-11-13-15(17)19-16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3.
What are the key properties of S-octanoyl octanethioate?
S-octanoyl octanethioate has a molecular weight of 286.48 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-octanoyl octanethioate is sourced from PubChem (CID 12951368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).