O-(2-ethylnonyl) ethanethioate

C13H26OS — CID 87549107

IUPACO-(2-ethylnonyl) ethanethioate
SMILESCCCCCCCC(CC)COC(C)=S
InChIInChI=1S/C13H26OS/c1-4-6-7-8-9-10-13(5-2)11-14-12(3)15/h13H,4-11H2,1-3H3
InChIKeyAWFZBZLXZDRUKJ-UHFFFAOYSA-N
MW230.42 g/mol
LogP4.74
Rot. Bonds9

About O-(2-ethylnonyl) ethanethioate

O-(2-ethylnonyl) ethanethioate (PubChem CID 87549107) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is O-(2-ethylnonyl) ethanethioate.

Molecular Properties

Compound NameO-(2-ethylnonyl) ethanethioate
PubChem CID87549107
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC NameO-(2-ethylnonyl) ethanethioate
SMILESCCCCCCCC(CC)COC(C)=S
InChIInChI=1S/C13H26OS/c1-4-6-7-8-9-10-13(5-2)11-14-12(3)15/h13H,4-11H2,1-3H3
InChIKeyAWFZBZLXZDRUKJ-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyltridecyl propanoate
CID 172787512
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexyl 3-hexylundecanoate
CID 23148711
2-ethyldodecyl 2-phosphanyloxypropanoate
CID 19783901
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
12-ethylhentriacontane
CID 91805956
15-ethyltetratriacontane
CID 23358557
3-ethylicosane
CID 528487
3-ethylpentacosane
CID 22224239

Frequently Asked Questions

What is the IUPAC name of O-(2-ethylnonyl) ethanethioate?
The IUPAC name of O-(2-ethylnonyl) ethanethioate (CID 87549107) is O-(2-ethylnonyl) ethanethioate.
What is the SMILES notation for O-(2-ethylnonyl) ethanethioate?
The canonical SMILES for O-(2-ethylnonyl) ethanethioate is CCCCCCCC(CC)COC(C)=S.
What is the InChIKey of O-(2-ethylnonyl) ethanethioate?
The InChIKey is AWFZBZLXZDRUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-4-6-7-8-9-10-13(5-2)11-14-12(3)15/h13H,4-11H2,1-3H3.
What are the key properties of O-(2-ethylnonyl) ethanethioate?
O-(2-ethylnonyl) ethanethioate has a molecular weight of 230.42 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-ethylnonyl) ethanethioate is sourced from PubChem (CID 87549107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).