S-(2-acetamidoethyl) butanethioate

C8H15NO2S — CID 20758541

IUPACS-(2-acetamidoethyl) butanethioate
SMILESCCCC(=O)SCCNC(C)=O
InChIInChI=1S/C8H15NO2S/c1-3-4-8(11)12-6-5-9-7(2)10/h3-6H2,1-2H3,(H,9,10)
InChIKeyYHZLJUUTBUHPND-UHFFFAOYSA-N
MW189.28 g/mol
LogP1.18
Rot. Bonds5

About S-(2-acetamidoethyl) butanethioate

S-(2-acetamidoethyl) butanethioate (PubChem CID 20758541) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is S-(2-acetamidoethyl) butanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) butanethioate
PubChem CID20758541
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC NameS-(2-acetamidoethyl) butanethioate
SMILESCCCC(=O)SCCNC(C)=O
InChIInChI=1S/C8H15NO2S/c1-3-4-8(11)12-6-5-9-7(2)10/h3-6H2,1-2H3,(H,9,10)
InChIKeyYHZLJUUTBUHPND-UHFFFAOYSA-N
XLogP1.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.18
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) butanethioate?
The IUPAC name of S-(2-acetamidoethyl) butanethioate (CID 20758541) is S-(2-acetamidoethyl) butanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) butanethioate?
The canonical SMILES for S-(2-acetamidoethyl) butanethioate is CCCC(=O)SCCNC(C)=O.
What is the InChIKey of S-(2-acetamidoethyl) butanethioate?
The InChIKey is YHZLJUUTBUHPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-3-4-8(11)12-6-5-9-7(2)10/h3-6H2,1-2H3,(H,9,10).
What are the key properties of S-(2-acetamidoethyl) butanethioate?
S-(2-acetamidoethyl) butanethioate has a molecular weight of 189.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) butanethioate is sourced from PubChem (CID 20758541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).