1-(thietan-3-yl)ethanone

C5H8OS — CID 82593576

IUPAC1-(thietan-3-yl)ethanone
SMILESCC(=O)C1CSC1
InChIInChI=1S/C5H8OS/c1-4(6)5-2-7-3-5/h5H,2-3H2,1H3
InChIKeyQSEHMCGCEPARCB-UHFFFAOYSA-N
MW116.19 g/mol
LogP0.94
Rot. Bonds1

About 1-(thietan-3-yl)ethanone

1-(thietan-3-yl)ethanone (PubChem CID 82593576) has the molecular formula C5H8OS and a molecular weight of 116.19 g/mol. Its IUPAC name is 1-(thietan-3-yl)ethanone.

Molecular Properties

Compound Name1-(thietan-3-yl)ethanone
PubChem CID82593576
Molecular FormulaC5H8OS
Molecular Weight116.19 g/mol
Exact Mass116.03
IUPAC Name1-(thietan-3-yl)ethanone
SMILESCC(=O)C1CSC1
InChIInChI=1S/C5H8OS/c1-4(6)5-2-7-3-5/h5H,2-3H2,1H3
InChIKeyQSEHMCGCEPARCB-UHFFFAOYSA-N
XLogP0.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.19
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(thietan-3-yl)ethanone?
The IUPAC name of 1-(thietan-3-yl)ethanone (CID 82593576) is 1-(thietan-3-yl)ethanone.
What is the SMILES notation for 1-(thietan-3-yl)ethanone?
The canonical SMILES for 1-(thietan-3-yl)ethanone is CC(=O)C1CSC1.
What is the InChIKey of 1-(thietan-3-yl)ethanone?
The InChIKey is QSEHMCGCEPARCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS/c1-4(6)5-2-7-3-5/h5H,2-3H2,1H3.
What are the key properties of 1-(thietan-3-yl)ethanone?
1-(thietan-3-yl)ethanone has a molecular weight of 116.19 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thietan-3-yl)ethanone is sourced from PubChem (CID 82593576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).