S-[3-(2-methoxyethylamino)-3-oxopropyl] ethanethioate

C8H15NO3S — CID 86709233

IUPACS-[3-(2-methoxyethylamino)-3-oxopropyl] ethanethioate
SMILESCOCCNC(=O)CCSC(C)=O
InChIInChI=1S/C8H15NO3S/c1-7(10)13-6-3-8(11)9-4-5-12-2/h3-6H2,1-2H3,(H,9,11)
InChIKeyWOERIBAUGQYJFT-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.42
Rot. Bonds6

About S-[3-(2-methoxyethylamino)-3-oxopropyl] ethanethioate

S-[3-(2-methoxyethylamino)-3-oxopropyl] ethanethioate (PubChem CID 86709233) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is S-[3-(2-methoxyethylamino)-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-methoxyethylamino)-3-oxopropyl] ethanethioate
PubChem CID86709233
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC NameS-[3-(2-methoxyethylamino)-3-oxopropyl] ethanethioate
SMILESCOCCNC(=O)CCSC(C)=O
InChIInChI=1S/C8H15NO3S/c1-7(10)13-6-3-8(11)9-4-5-12-2/h3-6H2,1-2H3,(H,9,11)
InChIKeyWOERIBAUGQYJFT-UHFFFAOYSA-N
XLogP0.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.42
H-Bond Donors ≤ 51
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-[3-(2-methoxyethylamino)-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-(2-methoxyethylamino)-3-oxopropyl] ethanethioate (CID 86709233) is S-[3-(2-methoxyethylamino)-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-(2-methoxyethylamino)-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-(2-methoxyethylamino)-3-oxopropyl] ethanethioate is COCCNC(=O)CCSC(C)=O.
What is the InChIKey of S-[3-(2-methoxyethylamino)-3-oxopropyl] ethanethioate?
The InChIKey is WOERIBAUGQYJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-7(10)13-6-3-8(11)9-4-5-12-2/h3-6H2,1-2H3,(H,9,11).
What are the key properties of S-[3-(2-methoxyethylamino)-3-oxopropyl] ethanethioate?
S-[3-(2-methoxyethylamino)-3-oxopropyl] ethanethioate has a molecular weight of 205.28 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-methoxyethylamino)-3-oxopropyl] ethanethioate is sourced from PubChem (CID 86709233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).