S-(2-acetamidoethyl) nona-3,4-dienethioate

C13H21NO2S — CID 10264354

IUPACS-(2-acetamidoethyl) nona-3,4-dienethioate
SMILESCCCCC=C=CCC(=O)SCCNC(C)=O
InChIInChI=1S/C13H21NO2S/c1-3-4-5-6-7-8-9-13(16)17-11-10-14-12(2)15/h6,8H,3-5,9-11H2,1-2H3,(H,14,15)
InChIKeyJPLAQPBYZVDVLY-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.67
Rot. Bonds8

About S-(2-acetamidoethyl) nona-3,4-dienethioate

S-(2-acetamidoethyl) nona-3,4-dienethioate (PubChem CID 10264354) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is S-(2-acetamidoethyl) nona-3,4-dienethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) nona-3,4-dienethioate
PubChem CID10264354
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameS-(2-acetamidoethyl) nona-3,4-dienethioate
SMILESCCCCC=C=CCC(=O)SCCNC(C)=O
InChIInChI=1S/C13H21NO2S/c1-3-4-5-6-7-8-9-13(16)17-11-10-14-12(2)15/h6,8H,3-5,9-11H2,1-2H3,(H,14,15)
InChIKeyJPLAQPBYZVDVLY-UHFFFAOYSA-N
XLogP2.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) nona-3,4-dienethioate?
The IUPAC name of S-(2-acetamidoethyl) nona-3,4-dienethioate (CID 10264354) is S-(2-acetamidoethyl) nona-3,4-dienethioate.
What is the SMILES notation for S-(2-acetamidoethyl) nona-3,4-dienethioate?
The canonical SMILES for S-(2-acetamidoethyl) nona-3,4-dienethioate is CCCCC=C=CCC(=O)SCCNC(C)=O.
What is the InChIKey of S-(2-acetamidoethyl) nona-3,4-dienethioate?
The InChIKey is JPLAQPBYZVDVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-3-4-5-6-7-8-9-13(16)17-11-10-14-12(2)15/h6,8H,3-5,9-11H2,1-2H3,(H,14,15).
What are the key properties of S-(2-acetamidoethyl) nona-3,4-dienethioate?
S-(2-acetamidoethyl) nona-3,4-dienethioate has a molecular weight of 255.38 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) nona-3,4-dienethioate is sourced from PubChem (CID 10264354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).