S-(3-acetamido-3-oxopropyl) ethanethioate

C7H11NO3S — CID 12837858

IUPACS-(3-acetamido-3-oxopropyl) ethanethioate
SMILESCC(=O)NC(=O)CCSC(C)=O
InChIInChI=1S/C7H11NO3S/c1-5(9)8-7(11)3-4-12-6(2)10/h3-4H2,1-2H3,(H,8,9,11)
InChIKeyHTKYMXIPYNBNPF-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.32
Rot. Bonds3

About S-(3-acetamido-3-oxopropyl) ethanethioate

S-(3-acetamido-3-oxopropyl) ethanethioate (PubChem CID 12837858) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is S-(3-acetamido-3-oxopropyl) ethanethioate.

Molecular Properties

Compound NameS-(3-acetamido-3-oxopropyl) ethanethioate
PubChem CID12837858
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC NameS-(3-acetamido-3-oxopropyl) ethanethioate
SMILESCC(=O)NC(=O)CCSC(C)=O
InChIInChI=1S/C7H11NO3S/c1-5(9)8-7(11)3-4-12-6(2)10/h3-4H2,1-2H3,(H,8,9,11)
InChIKeyHTKYMXIPYNBNPF-UHFFFAOYSA-N
XLogP0.32
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3-acetamido-3-oxopropyl) ethanethioate?
The IUPAC name of S-(3-acetamido-3-oxopropyl) ethanethioate (CID 12837858) is S-(3-acetamido-3-oxopropyl) ethanethioate.
What is the SMILES notation for S-(3-acetamido-3-oxopropyl) ethanethioate?
The canonical SMILES for S-(3-acetamido-3-oxopropyl) ethanethioate is CC(=O)NC(=O)CCSC(C)=O.
What is the InChIKey of S-(3-acetamido-3-oxopropyl) ethanethioate?
The InChIKey is HTKYMXIPYNBNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-5(9)8-7(11)3-4-12-6(2)10/h3-4H2,1-2H3,(H,8,9,11).
What are the key properties of S-(3-acetamido-3-oxopropyl) ethanethioate?
S-(3-acetamido-3-oxopropyl) ethanethioate has a molecular weight of 189.24 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-acetamido-3-oxopropyl) ethanethioate is sourced from PubChem (CID 12837858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).