S-(4-oxo-3-propan-2-ylazetidin-2-yl) ethanethioate

C8H13NO2S — CID 23035681

IUPACS-(4-oxo-3-propan-2-ylazetidin-2-yl) ethanethioate
SMILESCC(=O)SC1NC(=O)C1C(C)C
InChIInChI=1S/C8H13NO2S/c1-4(2)6-7(11)9-8(6)12-5(3)10/h4,6,8H,1-3H3,(H,9,11)
InChIKeyIZZPHTLMJUMGHZ-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.99
Rot. Bonds2

About S-(4-oxo-3-propan-2-ylazetidin-2-yl) ethanethioate

S-(4-oxo-3-propan-2-ylazetidin-2-yl) ethanethioate (PubChem CID 23035681) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is S-(4-oxo-3-propan-2-ylazetidin-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(4-oxo-3-propan-2-ylazetidin-2-yl) ethanethioate
PubChem CID23035681
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC NameS-(4-oxo-3-propan-2-ylazetidin-2-yl) ethanethioate
SMILESCC(=O)SC1NC(=O)C1C(C)C
InChIInChI=1S/C8H13NO2S/c1-4(2)6-7(11)9-8(6)12-5(3)10/h4,6,8H,1-3H3,(H,9,11)
InChIKeyIZZPHTLMJUMGHZ-UHFFFAOYSA-N
XLogP0.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.99
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-(4-oxo-3-propan-2-ylazetidin-2-yl) ethanethioate?
The IUPAC name of S-(4-oxo-3-propan-2-ylazetidin-2-yl) ethanethioate (CID 23035681) is S-(4-oxo-3-propan-2-ylazetidin-2-yl) ethanethioate.
What is the SMILES notation for S-(4-oxo-3-propan-2-ylazetidin-2-yl) ethanethioate?
The canonical SMILES for S-(4-oxo-3-propan-2-ylazetidin-2-yl) ethanethioate is CC(=O)SC1NC(=O)C1C(C)C.
What is the InChIKey of S-(4-oxo-3-propan-2-ylazetidin-2-yl) ethanethioate?
The InChIKey is IZZPHTLMJUMGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-4(2)6-7(11)9-8(6)12-5(3)10/h4,6,8H,1-3H3,(H,9,11).
What are the key properties of S-(4-oxo-3-propan-2-ylazetidin-2-yl) ethanethioate?
S-(4-oxo-3-propan-2-ylazetidin-2-yl) ethanethioate has a molecular weight of 187.26 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-oxo-3-propan-2-ylazetidin-2-yl) ethanethioate is sourced from PubChem (CID 23035681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).