N-[(E)-3-oxo-1-sulfanylprop-1-en-2-yl]acetamide

C5H7NO2S — CID 166810349

IUPACN-[(E)-3-oxo-1-sulfanylprop-1-en-2-yl]acetamide
SMILESCC(=O)N/C(C=O)=C/S
InChIInChI=1S/C5H7NO2S/c1-4(8)6-5(2-7)3-9/h2-3,9H,1H3,(H,6,8)/b5-3+
InChIKeyMLEUSWRJBCMEFX-HWKANZROSA-N
MW145.18 g/mol
LogP0.09
Rot. Bonds2

About N-[(E)-3-oxo-1-sulfanylprop-1-en-2-yl]acetamide

N-[(E)-3-oxo-1-sulfanylprop-1-en-2-yl]acetamide (PubChem CID 166810349) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is N-[(E)-3-oxo-1-sulfanylprop-1-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-3-oxo-1-sulfanylprop-1-en-2-yl]acetamide
PubChem CID166810349
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC NameN-[(E)-3-oxo-1-sulfanylprop-1-en-2-yl]acetamide
SMILESCC(=O)N/C(C=O)=C/S
InChIInChI=1S/C5H7NO2S/c1-4(8)6-5(2-7)3-9/h2-3,9H,1H3,(H,6,8)/b5-3+
InChIKeyMLEUSWRJBCMEFX-HWKANZROSA-N
XLogP0.09
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-oxo-1-sulfanylprop-1-en-2-yl]acetamide?
The IUPAC name of N-[(E)-3-oxo-1-sulfanylprop-1-en-2-yl]acetamide (CID 166810349) is N-[(E)-3-oxo-1-sulfanylprop-1-en-2-yl]acetamide.
What is the SMILES notation for N-[(E)-3-oxo-1-sulfanylprop-1-en-2-yl]acetamide?
The canonical SMILES for N-[(E)-3-oxo-1-sulfanylprop-1-en-2-yl]acetamide is CC(=O)N/C(C=O)=C/S.
What is the InChIKey of N-[(E)-3-oxo-1-sulfanylprop-1-en-2-yl]acetamide?
The InChIKey is MLEUSWRJBCMEFX-HWKANZROSA-N. The full InChI is InChI=1S/C5H7NO2S/c1-4(8)6-5(2-7)3-9/h2-3,9H,1H3,(H,6,8)/b5-3+.
What are the key properties of N-[(E)-3-oxo-1-sulfanylprop-1-en-2-yl]acetamide?
N-[(E)-3-oxo-1-sulfanylprop-1-en-2-yl]acetamide has a molecular weight of 145.18 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-oxo-1-sulfanylprop-1-en-2-yl]acetamide is sourced from PubChem (CID 166810349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).