S-[(propanoylamino)methyl] ethanethioate

C6H11NO2S — CID 87961608

IUPACS-[(propanoylamino)methyl] ethanethioate
SMILESCCC(=O)NCSC(C)=O
InChIInChI=1S/C6H11NO2S/c1-3-6(9)7-4-10-5(2)8/h3-4H2,1-2H3,(H,7,9)
InChIKeyUFQXRLMRFMXPJP-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.75
Rot. Bonds3

About S-[(propanoylamino)methyl] ethanethioate

S-[(propanoylamino)methyl] ethanethioate (PubChem CID 87961608) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is S-[(propanoylamino)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(propanoylamino)methyl] ethanethioate
PubChem CID87961608
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC NameS-[(propanoylamino)methyl] ethanethioate
SMILESCCC(=O)NCSC(C)=O
InChIInChI=1S/C6H11NO2S/c1-3-6(9)7-4-10-5(2)8/h3-4H2,1-2H3,(H,7,9)
InChIKeyUFQXRLMRFMXPJP-UHFFFAOYSA-N
XLogP0.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(propanoylamino)methyl] ethanethioate?
The IUPAC name of S-[(propanoylamino)methyl] ethanethioate (CID 87961608) is S-[(propanoylamino)methyl] ethanethioate.
What is the SMILES notation for S-[(propanoylamino)methyl] ethanethioate?
The canonical SMILES for S-[(propanoylamino)methyl] ethanethioate is CCC(=O)NCSC(C)=O.
What is the InChIKey of S-[(propanoylamino)methyl] ethanethioate?
The InChIKey is UFQXRLMRFMXPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-3-6(9)7-4-10-5(2)8/h3-4H2,1-2H3,(H,7,9).
What are the key properties of S-[(propanoylamino)methyl] ethanethioate?
S-[(propanoylamino)methyl] ethanethioate has a molecular weight of 161.23 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(propanoylamino)methyl] ethanethioate is sourced from PubChem (CID 87961608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).