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

C14H23NO2S — CID 10445806

IUPACS-(2-acetamidoethyl) deca-3,4-dienethioate
SMILESCCCCCC=C=CCC(=O)SCCNC(C)=O
InChIInChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h7,9H,3-6,10-12H2,1-2H3,(H,15,16)
InChIKeyCMVYFVADKVPUDO-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.06
Rot. Bonds9

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

S-(2-acetamidoethyl) deca-3,4-dienethioate (PubChem CID 10445806) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is S-(2-acetamidoethyl) deca-3,4-dienethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) deca-3,4-dienethioate
PubChem CID10445806
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameS-(2-acetamidoethyl) deca-3,4-dienethioate
SMILESCCCCCC=C=CCC(=O)SCCNC(C)=O
InChIInChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h7,9H,3-6,10-12H2,1-2H3,(H,15,16)
InChIKeyCMVYFVADKVPUDO-UHFFFAOYSA-N
XLogP3.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.06
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) deca-3,4-dienethioate?
The IUPAC name of S-(2-acetamidoethyl) deca-3,4-dienethioate (CID 10445806) is S-(2-acetamidoethyl) deca-3,4-dienethioate.
What is the SMILES notation for S-(2-acetamidoethyl) deca-3,4-dienethioate?
The canonical SMILES for S-(2-acetamidoethyl) deca-3,4-dienethioate is CCCCCC=C=CCC(=O)SCCNC(C)=O.
What is the InChIKey of S-(2-acetamidoethyl) deca-3,4-dienethioate?
The InChIKey is CMVYFVADKVPUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h7,9H,3-6,10-12H2,1-2H3,(H,15,16).
What are the key properties of S-(2-acetamidoethyl) deca-3,4-dienethioate?
S-(2-acetamidoethyl) deca-3,4-dienethioate has a molecular weight of 269.41 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) deca-3,4-dienethioate is sourced from PubChem (CID 10445806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).