ethyl 2-acetamido-3-sulfanylpropanoate

C7H13NO3S — CID 15406917

IUPACethyl 2-acetamido-3-sulfanylpropanoate
SMILESCCOC(=O)C(CS)NC(C)=O
InChIInChI=1S/C7H13NO3S/c1-3-11-7(10)6(4-12)8-5(2)9/h6,12H,3-4H2,1-2H3,(H,8,9)
InChIKeyMSMRAGNKRYVTCX-UHFFFAOYSA-N
MW191.25 g/mol
LogP-0.02
Rot. Bonds4

About ethyl 2-acetamido-3-sulfanylpropanoate

ethyl 2-acetamido-3-sulfanylpropanoate (PubChem CID 15406917) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is ethyl 2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3-sulfanylpropanoate
PubChem CID15406917
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Nameethyl 2-acetamido-3-sulfanylpropanoate
SMILESCCOC(=O)C(CS)NC(C)=O
InChIInChI=1S/C7H13NO3S/c1-3-11-7(10)6(4-12)8-5(2)9/h6,12H,3-4H2,1-2H3,(H,8,9)
InChIKeyMSMRAGNKRYVTCX-UHFFFAOYSA-N
XLogP-0.02
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-0.02
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 ethyl 2-acetamido-3-sulfanylpropanoate?
The IUPAC name of ethyl 2-acetamido-3-sulfanylpropanoate (CID 15406917) is ethyl 2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for ethyl 2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for ethyl 2-acetamido-3-sulfanylpropanoate is CCOC(=O)C(CS)NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-3-sulfanylpropanoate?
The InChIKey is MSMRAGNKRYVTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-3-11-7(10)6(4-12)8-5(2)9/h6,12H,3-4H2,1-2H3,(H,8,9).
What are the key properties of ethyl 2-acetamido-3-sulfanylpropanoate?
ethyl 2-acetamido-3-sulfanylpropanoate has a molecular weight of 191.25 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 15406917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).