S-ethyl 3,5-dimethylnonanethioate

C13H26OS — CID 86063508

IUPACS-ethyl 3,5-dimethylnonanethioate
SMILESCCCCC(C)CC(C)CC(=O)SCC
InChIInChI=1S/C13H26OS/c1-5-7-8-11(3)9-12(4)10-13(14)15-6-2/h11-12H,5-10H2,1-4H3
InChIKeyHRXGPEMADBSHOQ-UHFFFAOYSA-N
MW230.42 g/mol
LogP4.51
Rot. Bonds8

About S-ethyl 3,5-dimethylnonanethioate

S-ethyl 3,5-dimethylnonanethioate (PubChem CID 86063508) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is S-ethyl 3,5-dimethylnonanethioate.

Molecular Properties

Compound NameS-ethyl 3,5-dimethylnonanethioate
PubChem CID86063508
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC NameS-ethyl 3,5-dimethylnonanethioate
SMILESCCCCC(C)CC(C)CC(=O)SCC
InChIInChI=1S/C13H26OS/c1-5-7-8-11(3)9-12(4)10-13(14)15-6-2/h11-12H,5-10H2,1-4H3
InChIKeyHRXGPEMADBSHOQ-UHFFFAOYSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 3,5-dimethylnonanethioate?
The IUPAC name of S-ethyl 3,5-dimethylnonanethioate (CID 86063508) is S-ethyl 3,5-dimethylnonanethioate.
What is the SMILES notation for S-ethyl 3,5-dimethylnonanethioate?
The canonical SMILES for S-ethyl 3,5-dimethylnonanethioate is CCCCC(C)CC(C)CC(=O)SCC.
What is the InChIKey of S-ethyl 3,5-dimethylnonanethioate?
The InChIKey is HRXGPEMADBSHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-5-7-8-11(3)9-12(4)10-13(14)15-6-2/h11-12H,5-10H2,1-4H3.
What are the key properties of S-ethyl 3,5-dimethylnonanethioate?
S-ethyl 3,5-dimethylnonanethioate has a molecular weight of 230.42 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3,5-dimethylnonanethioate is sourced from PubChem (CID 86063508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).