propyl 2-acetamido-3-sulfanylpropanoate

C8H15NO3S — CID 85092721

IUPACpropyl 2-acetamido-3-sulfanylpropanoate
SMILESCCCOC(=O)C(CS)NC(C)=O
InChIInChI=1S/C8H15NO3S/c1-3-4-12-8(11)7(5-13)9-6(2)10/h7,13H,3-5H2,1-2H3,(H,9,10)
InChIKeyURESFVPLRNYXLP-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.37
Rot. Bonds5

About propyl 2-acetamido-3-sulfanylpropanoate

propyl 2-acetamido-3-sulfanylpropanoate (PubChem CID 85092721) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is propyl 2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Namepropyl 2-acetamido-3-sulfanylpropanoate
PubChem CID85092721
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Namepropyl 2-acetamido-3-sulfanylpropanoate
SMILESCCCOC(=O)C(CS)NC(C)=O
InChIInChI=1S/C8H15NO3S/c1-3-4-12-8(11)7(5-13)9-6(2)10/h7,13H,3-5H2,1-2H3,(H,9,10)
InChIKeyURESFVPLRNYXLP-UHFFFAOYSA-N
XLogP0.37
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 2-acetamido-3-sulfanylpropanoate?
The IUPAC name of propyl 2-acetamido-3-sulfanylpropanoate (CID 85092721) is propyl 2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for propyl 2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for propyl 2-acetamido-3-sulfanylpropanoate is CCCOC(=O)C(CS)NC(C)=O.
What is the InChIKey of propyl 2-acetamido-3-sulfanylpropanoate?
The InChIKey is URESFVPLRNYXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-3-4-12-8(11)7(5-13)9-6(2)10/h7,13H,3-5H2,1-2H3,(H,9,10).
What are the key properties of propyl 2-acetamido-3-sulfanylpropanoate?
propyl 2-acetamido-3-sulfanylpropanoate has a molecular weight of 205.28 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 85092721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).