S-(2-acetamidoethyl) 2,5-dimethylocta-2,4-dienethioate

C14H23NO2S — CID 123386164

IUPACS-(2-acetamidoethyl) 2,5-dimethylocta-2,4-dienethioate
SMILESCCCC(C)=CC=C(C)C(=O)SCCNC(C)=O
InChIInChI=1S/C14H23NO2S/c1-5-6-11(2)7-8-12(3)14(17)18-10-9-15-13(4)16/h7-8H,5-6,9-10H2,1-4H3,(H,15,16)
InChIKeyYYPVEQRMSUZQLZ-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.08
Rot. Bonds7

About S-(2-acetamidoethyl) 2,5-dimethylocta-2,4-dienethioate

S-(2-acetamidoethyl) 2,5-dimethylocta-2,4-dienethioate (PubChem CID 123386164) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 2,5-dimethylocta-2,4-dienethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 2,5-dimethylocta-2,4-dienethioate
PubChem CID123386164
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameS-(2-acetamidoethyl) 2,5-dimethylocta-2,4-dienethioate
SMILESCCCC(C)=CC=C(C)C(=O)SCCNC(C)=O
InChIInChI=1S/C14H23NO2S/c1-5-6-11(2)7-8-12(3)14(17)18-10-9-15-13(4)16/h7-8H,5-6,9-10H2,1-4H3,(H,15,16)
InChIKeyYYPVEQRMSUZQLZ-UHFFFAOYSA-N
XLogP3.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.08
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(2-acetamidoethyl) 2-methyl-5-phenylpenta-2,4-dienethioate
CID 123315524
S-(2-acetamidoethyl) (213C)ethanethioate
CID 46188004
S-(2-acetamidoethyl) (E,3S)-3-hydroxyoct-4-enethioate
CID 56603558
S-(2-acetamidoethyl) 5-oxohexanethioate
CID 125498006
S-(2-acetamidoethyl) dec-2-enethioate
CID 3082094
potassium 2-acetamidoethylsulfanylmethanedithioate
CID 23682911
S-(2-acetamidoethyl) 8-aminooctanethioate
CID 155119307
N-(4-acetamidobutyl)butanamide
CID 110417477
2-acetamidoethyl N'-aminocarbamimidothioate
CID 77060911
S-(2-acetamidoethyl) (3R)-5-bromo-3-hydroxy-2-methylpentanethioate
CID 142008988
4-acetamido-N-[4-oxo-4-[[4-oxo-4-[[4-oxo-4-(propylamino)butyl]amino]butyl]amino]butyl]butanamide
CID 71430120
1-iodo-2-methylpent-1-ene
CID 73232688

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) 2,5-dimethylocta-2,4-dienethioate?
The IUPAC name of S-(2-acetamidoethyl) 2,5-dimethylocta-2,4-dienethioate (CID 123386164) is S-(2-acetamidoethyl) 2,5-dimethylocta-2,4-dienethioate.
What is the SMILES notation for S-(2-acetamidoethyl) 2,5-dimethylocta-2,4-dienethioate?
The canonical SMILES for S-(2-acetamidoethyl) 2,5-dimethylocta-2,4-dienethioate is CCCC(C)=CC=C(C)C(=O)SCCNC(C)=O.
What is the InChIKey of S-(2-acetamidoethyl) 2,5-dimethylocta-2,4-dienethioate?
The InChIKey is YYPVEQRMSUZQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-5-6-11(2)7-8-12(3)14(17)18-10-9-15-13(4)16/h7-8H,5-6,9-10H2,1-4H3,(H,15,16).
What are the key properties of S-(2-acetamidoethyl) 2,5-dimethylocta-2,4-dienethioate?
S-(2-acetamidoethyl) 2,5-dimethylocta-2,4-dienethioate has a molecular weight of 269.41 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 2,5-dimethylocta-2,4-dienethioate is sourced from PubChem (CID 123386164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).