O-(2-acetamidoethyl) (2E,4E)-2-methylocta-2,4-dienethioate

C13H21NO2S — CID 135389861

IUPACO-(2-acetamidoethyl) (2E,4E)-2-methylocta-2,4-dienethioate
SMILESCCC/C=C/C=C(\C)C(=S)OCCNC(C)=O
InChIInChI=1S/C13H21NO2S/c1-4-5-6-7-8-11(2)13(17)16-10-9-14-12(3)15/h6-8H,4-5,9-10H2,1-3H3,(H,14,15)/b7-6+,11-8+
InChIKeyHESOZDRXPXIMDH-HRCSPUOPSA-N
MW255.38 g/mol
LogP2.77
Rot. Bonds7

About O-(2-acetamidoethyl) (2E,4E)-2-methylocta-2,4-dienethioate

O-(2-acetamidoethyl) (2E,4E)-2-methylocta-2,4-dienethioate (PubChem CID 135389861) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is O-(2-acetamidoethyl) (2E,4E)-2-methylocta-2,4-dienethioate.

Molecular Properties

Compound NameO-(2-acetamidoethyl) (2E,4E)-2-methylocta-2,4-dienethioate
PubChem CID135389861
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameO-(2-acetamidoethyl) (2E,4E)-2-methylocta-2,4-dienethioate
SMILESCCC/C=C/C=C(\C)C(=S)OCCNC(C)=O
InChIInChI=1S/C13H21NO2S/c1-4-5-6-7-8-11(2)13(17)16-10-9-14-12(3)15/h6-8H,4-5,9-10H2,1-3H3,(H,14,15)/b7-6+,11-8+
InChIKeyHESOZDRXPXIMDH-HRCSPUOPSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(2-acetamidoethyl) (2E,4E)-2-methylocta-2,4-dienethioate?
The IUPAC name of O-(2-acetamidoethyl) (2E,4E)-2-methylocta-2,4-dienethioate (CID 135389861) is O-(2-acetamidoethyl) (2E,4E)-2-methylocta-2,4-dienethioate.
What is the SMILES notation for O-(2-acetamidoethyl) (2E,4E)-2-methylocta-2,4-dienethioate?
The canonical SMILES for O-(2-acetamidoethyl) (2E,4E)-2-methylocta-2,4-dienethioate is CCC/C=C/C=C(\C)C(=S)OCCNC(C)=O.
What is the InChIKey of O-(2-acetamidoethyl) (2E,4E)-2-methylocta-2,4-dienethioate?
The InChIKey is HESOZDRXPXIMDH-HRCSPUOPSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-4-5-6-7-8-11(2)13(17)16-10-9-14-12(3)15/h6-8H,4-5,9-10H2,1-3H3,(H,14,15)/b7-6+,11-8+.
What are the key properties of O-(2-acetamidoethyl) (2E,4E)-2-methylocta-2,4-dienethioate?
O-(2-acetamidoethyl) (2E,4E)-2-methylocta-2,4-dienethioate has a molecular weight of 255.38 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-acetamidoethyl) (2E,4E)-2-methylocta-2,4-dienethioate is sourced from PubChem (CID 135389861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).