S-[1-(2-oxocyclopentyl)pentyl] ethanethioate

C12H20O2S — CID 163664566

IUPACS-[1-(2-oxocyclopentyl)pentyl] ethanethioate
SMILESCCCCC(SC(C)=O)C1CCCC1=O
InChIInChI=1S/C12H20O2S/c1-3-4-8-12(15-9(2)13)10-6-5-7-11(10)14/h10,12H,3-8H2,1-2H3
InChIKeyIXHBIDIZIVMXCU-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.19
Rot. Bonds5

About S-[1-(2-oxocyclopentyl)pentyl] ethanethioate

S-[1-(2-oxocyclopentyl)pentyl] ethanethioate (PubChem CID 163664566) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is S-[1-(2-oxocyclopentyl)pentyl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2-oxocyclopentyl)pentyl] ethanethioate
PubChem CID163664566
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC NameS-[1-(2-oxocyclopentyl)pentyl] ethanethioate
SMILESCCCCC(SC(C)=O)C1CCCC1=O
InChIInChI=1S/C12H20O2S/c1-3-4-8-12(15-9(2)13)10-6-5-7-11(10)14/h10,12H,3-8H2,1-2H3
InChIKeyIXHBIDIZIVMXCU-UHFFFAOYSA-N
XLogP3.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
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-[1-(2-oxocyclopentyl)pentyl] ethanethioate?
The IUPAC name of S-[1-(2-oxocyclopentyl)pentyl] ethanethioate (CID 163664566) is S-[1-(2-oxocyclopentyl)pentyl] ethanethioate.
What is the SMILES notation for S-[1-(2-oxocyclopentyl)pentyl] ethanethioate?
The canonical SMILES for S-[1-(2-oxocyclopentyl)pentyl] ethanethioate is CCCCC(SC(C)=O)C1CCCC1=O.
What is the InChIKey of S-[1-(2-oxocyclopentyl)pentyl] ethanethioate?
The InChIKey is IXHBIDIZIVMXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-3-4-8-12(15-9(2)13)10-6-5-7-11(10)14/h10,12H,3-8H2,1-2H3.
What are the key properties of S-[1-(2-oxocyclopentyl)pentyl] ethanethioate?
S-[1-(2-oxocyclopentyl)pentyl] ethanethioate has a molecular weight of 228.36 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2-oxocyclopentyl)pentyl] ethanethioate is sourced from PubChem (CID 163664566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).