S-(2-acetamidoethyl) 2-acetylpent-4-ynethioate

C11H15NO3S — CID 102430984

IUPACS-(2-acetamidoethyl) 2-acetylpent-4-ynethioate
SMILESC#CCC(C(C)=O)C(=O)SCCNC(C)=O
InChIInChI=1S/C11H15NO3S/c1-4-5-10(8(2)13)11(15)16-7-6-12-9(3)14/h1,10H,5-7H2,2-3H3,(H,12,14)
InChIKeyRJIFGGZSVBZLMZ-UHFFFAOYSA-N
MW241.31 g/mol
LogP0.61
Rot. Bonds6

About S-(2-acetamidoethyl) 2-acetylpent-4-ynethioate

S-(2-acetamidoethyl) 2-acetylpent-4-ynethioate (PubChem CID 102430984) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 2-acetylpent-4-ynethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 2-acetylpent-4-ynethioate
PubChem CID102430984
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC NameS-(2-acetamidoethyl) 2-acetylpent-4-ynethioate
SMILESC#CCC(C(C)=O)C(=O)SCCNC(C)=O
InChIInChI=1S/C11H15NO3S/c1-4-5-10(8(2)13)11(15)16-7-6-12-9(3)14/h1,10H,5-7H2,2-3H3,(H,12,14)
InChIKeyRJIFGGZSVBZLMZ-UHFFFAOYSA-N
XLogP0.61
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) 2-acetylpent-4-ynethioate?
The IUPAC name of S-(2-acetamidoethyl) 2-acetylpent-4-ynethioate (CID 102430984) is S-(2-acetamidoethyl) 2-acetylpent-4-ynethioate.
What is the SMILES notation for S-(2-acetamidoethyl) 2-acetylpent-4-ynethioate?
The canonical SMILES for S-(2-acetamidoethyl) 2-acetylpent-4-ynethioate is C#CCC(C(C)=O)C(=O)SCCNC(C)=O.
What is the InChIKey of S-(2-acetamidoethyl) 2-acetylpent-4-ynethioate?
The InChIKey is RJIFGGZSVBZLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-4-5-10(8(2)13)11(15)16-7-6-12-9(3)14/h1,10H,5-7H2,2-3H3,(H,12,14).
What are the key properties of S-(2-acetamidoethyl) 2-acetylpent-4-ynethioate?
S-(2-acetamidoethyl) 2-acetylpent-4-ynethioate has a molecular weight of 241.31 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 2-acetylpent-4-ynethioate is sourced from PubChem (CID 102430984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).