S-ethyl 3-ethoxyundeca-4,6-diynethioate

C15H22O2S — CID 11482516

IUPACS-ethyl 3-ethoxyundeca-4,6-diynethioate
SMILESCCCCC#CC#CC(CC(=O)SCC)OCC
InChIInChI=1S/C15H22O2S/c1-4-7-8-9-10-11-12-14(17-5-2)13-15(16)18-6-3/h14H,4-8,13H2,1-3H3
InChIKeySQYKNTXUSBCWLD-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.26
Rot. Bonds7

About S-ethyl 3-ethoxyundeca-4,6-diynethioate

S-ethyl 3-ethoxyundeca-4,6-diynethioate (PubChem CID 11482516) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is S-ethyl 3-ethoxyundeca-4,6-diynethioate.

Molecular Properties

Compound NameS-ethyl 3-ethoxyundeca-4,6-diynethioate
PubChem CID11482516
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC NameS-ethyl 3-ethoxyundeca-4,6-diynethioate
SMILESCCCCC#CC#CC(CC(=O)SCC)OCC
InChIInChI=1S/C15H22O2S/c1-4-7-8-9-10-11-12-14(17-5-2)13-15(16)18-6-3/h14H,4-8,13H2,1-3H3
InChIKeySQYKNTXUSBCWLD-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.26
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyldeca-3,5-diyne
CID 10510996
(3R)-2-methylundeca-4,6-diyn-3-ol
CID 53475577
S-ethyl (3R)-8-hydroxy-3-methyloct-6-ynethioate
CID 121221682
methyl (6R)-6-acetyloxyoctadeca-7,9-diynoate
CID 134977491
2-methylundeca-3,5-diyne
CID 90780674
dodeca-5,7-diyn-4-one
CID 125494229
2-hydroxypentadeca-4,6-diynoic acid
CID 87615979
(14R)-14-hydroxyoctadeca-10,12-diynoic acid
CID 2337328
S-ethyl 3-sulfanylbutanethioate
CID 87476653
hexadeca-9,11-diyn-1-ol
CID 24975633
non-4-yn-3-one
CID 10887980
dodeca-2,4-diyn-1-ol
CID 11816199

Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-ethoxyundeca-4,6-diynethioate?
The IUPAC name of S-ethyl 3-ethoxyundeca-4,6-diynethioate (CID 11482516) is S-ethyl 3-ethoxyundeca-4,6-diynethioate.
What is the SMILES notation for S-ethyl 3-ethoxyundeca-4,6-diynethioate?
The canonical SMILES for S-ethyl 3-ethoxyundeca-4,6-diynethioate is CCCCC#CC#CC(CC(=O)SCC)OCC.
What is the InChIKey of S-ethyl 3-ethoxyundeca-4,6-diynethioate?
The InChIKey is SQYKNTXUSBCWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S/c1-4-7-8-9-10-11-12-14(17-5-2)13-15(16)18-6-3/h14H,4-8,13H2,1-3H3.
What are the key properties of S-ethyl 3-ethoxyundeca-4,6-diynethioate?
S-ethyl 3-ethoxyundeca-4,6-diynethioate has a molecular weight of 266.41 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-ethoxyundeca-4,6-diynethioate is sourced from PubChem (CID 11482516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).