S-[2-(2-acetamidoethylamino)-2-oxoethyl] ethanethioate

C8H14N2O3S — CID 19593908

IUPACS-[2-(2-acetamidoethylamino)-2-oxoethyl] ethanethioate
SMILESCC(=O)NCCNC(=O)CSC(C)=O
InChIInChI=1S/C8H14N2O3S/c1-6(11)9-3-4-10-8(13)5-14-7(2)12/h3-5H2,1-2H3,(H,9,11)(H,10,13)
InChIKeyCABLMSVCOSNYBU-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.48
Rot. Bonds5

About S-[2-(2-acetamidoethylamino)-2-oxoethyl] ethanethioate

S-[2-(2-acetamidoethylamino)-2-oxoethyl] ethanethioate (PubChem CID 19593908) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is S-[2-(2-acetamidoethylamino)-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(2-acetamidoethylamino)-2-oxoethyl] ethanethioate
PubChem CID19593908
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC NameS-[2-(2-acetamidoethylamino)-2-oxoethyl] ethanethioate
SMILESCC(=O)NCCNC(=O)CSC(C)=O
InChIInChI=1S/C8H14N2O3S/c1-6(11)9-3-4-10-8(13)5-14-7(2)12/h3-5H2,1-2H3,(H,9,11)(H,10,13)
InChIKeyCABLMSVCOSNYBU-UHFFFAOYSA-N
XLogP-0.48
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-acetamidoethylamino)-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-(2-acetamidoethylamino)-2-oxoethyl] ethanethioate (CID 19593908) is S-[2-(2-acetamidoethylamino)-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-(2-acetamidoethylamino)-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-(2-acetamidoethylamino)-2-oxoethyl] ethanethioate is CC(=O)NCCNC(=O)CSC(C)=O.
What is the InChIKey of S-[2-(2-acetamidoethylamino)-2-oxoethyl] ethanethioate?
The InChIKey is CABLMSVCOSNYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-6(11)9-3-4-10-8(13)5-14-7(2)12/h3-5H2,1-2H3,(H,9,11)(H,10,13).
What are the key properties of S-[2-(2-acetamidoethylamino)-2-oxoethyl] ethanethioate?
S-[2-(2-acetamidoethylamino)-2-oxoethyl] ethanethioate has a molecular weight of 218.28 g/mol, XLogP of -0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-acetamidoethylamino)-2-oxoethyl] ethanethioate is sourced from PubChem (CID 19593908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).