S-(2-acetamidoethyl) propanethioate

C7H13NO2S — CID 14190134

IUPACS-(2-acetamidoethyl) propanethioate
SMILESCCC(=O)SCCNC(C)=O
InChIInChI=1S/C7H13NO2S/c1-3-7(10)11-5-4-8-6(2)9/h3-5H2,1-2H3,(H,8,9)
InChIKeyMFKIRTMXXYSKLE-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.79
Rot. Bonds4

About S-(2-acetamidoethyl) propanethioate

S-(2-acetamidoethyl) propanethioate (PubChem CID 14190134) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is S-(2-acetamidoethyl) propanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) propanethioate
PubChem CID14190134
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC NameS-(2-acetamidoethyl) propanethioate
SMILESCCC(=O)SCCNC(C)=O
InChIInChI=1S/C7H13NO2S/c1-3-7(10)11-5-4-8-6(2)9/h3-5H2,1-2H3,(H,8,9)
InChIKeyMFKIRTMXXYSKLE-UHFFFAOYSA-N
XLogP0.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.79
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) propanethioate?
The IUPAC name of S-(2-acetamidoethyl) propanethioate (CID 14190134) is S-(2-acetamidoethyl) propanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) propanethioate?
The canonical SMILES for S-(2-acetamidoethyl) propanethioate is CCC(=O)SCCNC(C)=O.
What is the InChIKey of S-(2-acetamidoethyl) propanethioate?
The InChIKey is MFKIRTMXXYSKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-3-7(10)11-5-4-8-6(2)9/h3-5H2,1-2H3,(H,8,9).
What are the key properties of S-(2-acetamidoethyl) propanethioate?
S-(2-acetamidoethyl) propanethioate has a molecular weight of 175.25 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) propanethioate is sourced from PubChem (CID 14190134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).