S-[2-(butanoylamino)ethyl] butanethioate

C10H19NO2S — CID 22222168

IUPACS-[2-(butanoylamino)ethyl] butanethioate
SMILESCCCC(=O)NCCSC(=O)CCC
InChIInChI=1S/C10H19NO2S/c1-3-5-9(12)11-7-8-14-10(13)6-4-2/h3-8H2,1-2H3,(H,11,12)
InChIKeyGUDAXZOEFNZXNW-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.96
Rot. Bonds7

About S-[2-(butanoylamino)ethyl] butanethioate

S-[2-(butanoylamino)ethyl] butanethioate (PubChem CID 22222168) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is S-[2-(butanoylamino)ethyl] butanethioate.

Molecular Properties

Compound NameS-[2-(butanoylamino)ethyl] butanethioate
PubChem CID22222168
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC NameS-[2-(butanoylamino)ethyl] butanethioate
SMILESCCCC(=O)NCCSC(=O)CCC
InChIInChI=1S/C10H19NO2S/c1-3-5-9(12)11-7-8-14-10(13)6-4-2/h3-8H2,1-2H3,(H,11,12)
InChIKeyGUDAXZOEFNZXNW-UHFFFAOYSA-N
XLogP1.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.96
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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Related Compounds

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Acetic acid, thio-, S-2-(4-aminobutyramido)ethyl ester, hydrobromide
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2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide;hydrochloride
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S-[2-(acetylamino)ethyl] 3-oxobutanethioate
CID 90044
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Frequently Asked Questions

What is the IUPAC name of S-[2-(butanoylamino)ethyl] butanethioate?
The IUPAC name of S-[2-(butanoylamino)ethyl] butanethioate (CID 22222168) is S-[2-(butanoylamino)ethyl] butanethioate.
What is the SMILES notation for S-[2-(butanoylamino)ethyl] butanethioate?
The canonical SMILES for S-[2-(butanoylamino)ethyl] butanethioate is CCCC(=O)NCCSC(=O)CCC.
What is the InChIKey of S-[2-(butanoylamino)ethyl] butanethioate?
The InChIKey is GUDAXZOEFNZXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-3-5-9(12)11-7-8-14-10(13)6-4-2/h3-8H2,1-2H3,(H,11,12).
What are the key properties of S-[2-(butanoylamino)ethyl] butanethioate?
S-[2-(butanoylamino)ethyl] butanethioate has a molecular weight of 217.33 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(butanoylamino)ethyl] butanethioate is sourced from PubChem (CID 22222168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).