S-[2-oxo-2-(propan-2-ylamino)ethyl] ethanethioate

C7H13NO2S — CID 58731472

IUPACS-[2-oxo-2-(propan-2-ylamino)ethyl] ethanethioate
SMILESCC(=O)SCC(=O)NC(C)C
InChIInChI=1S/C7H13NO2S/c1-5(2)8-7(10)4-11-6(3)9/h5H,4H2,1-3H3,(H,8,10)
InChIKeyBNKSYIBHCVVPFH-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.79
Rot. Bonds3

About S-[2-oxo-2-(propan-2-ylamino)ethyl] ethanethioate

S-[2-oxo-2-(propan-2-ylamino)ethyl] ethanethioate (PubChem CID 58731472) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is S-[2-oxo-2-(propan-2-ylamino)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-(propan-2-ylamino)ethyl] ethanethioate
PubChem CID58731472
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC NameS-[2-oxo-2-(propan-2-ylamino)ethyl] ethanethioate
SMILESCC(=O)SCC(=O)NC(C)C
InChIInChI=1S/C7H13NO2S/c1-5(2)8-7(10)4-11-6(3)9/h5H,4H2,1-3H3,(H,8,10)
InChIKeyBNKSYIBHCVVPFH-UHFFFAOYSA-N
XLogP0.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-(propan-2-ylamino)ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-(propan-2-ylamino)ethyl] ethanethioate (CID 58731472) is S-[2-oxo-2-(propan-2-ylamino)ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-(propan-2-ylamino)ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-(propan-2-ylamino)ethyl] ethanethioate is CC(=O)SCC(=O)NC(C)C.
What is the InChIKey of S-[2-oxo-2-(propan-2-ylamino)ethyl] ethanethioate?
The InChIKey is BNKSYIBHCVVPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-5(2)8-7(10)4-11-6(3)9/h5H,4H2,1-3H3,(H,8,10).
What are the key properties of S-[2-oxo-2-(propan-2-ylamino)ethyl] ethanethioate?
S-[2-oxo-2-(propan-2-ylamino)ethyl] ethanethioate has a molecular weight of 175.25 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-(propan-2-ylamino)ethyl] ethanethioate is sourced from PubChem (CID 58731472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).