1-(4-hydroxythiolan-3-yl)ethanone

C6H10O2S — CID 13220901

IUPAC1-(4-hydroxythiolan-3-yl)ethanone
SMILESCC(=O)C1CSCC1O
InChIInChI=1S/C6H10O2S/c1-4(7)5-2-9-3-6(5)8/h5-6,8H,2-3H2,1H3
InChIKeyPMYGVJOPDOYKCE-UHFFFAOYSA-N
MW146.21 g/mol
LogP0.30
Rot. Bonds1

About 1-(4-hydroxythiolan-3-yl)ethanone

1-(4-hydroxythiolan-3-yl)ethanone (PubChem CID 13220901) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 1-(4-hydroxythiolan-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-hydroxythiolan-3-yl)ethanone
PubChem CID13220901
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name1-(4-hydroxythiolan-3-yl)ethanone
SMILESCC(=O)C1CSCC1O
InChIInChI=1S/C6H10O2S/c1-4(7)5-2-9-3-6(5)8/h5-6,8H,2-3H2,1H3
InChIKeyPMYGVJOPDOYKCE-UHFFFAOYSA-N
XLogP0.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxythiolan-3-yl)ethanone?
The IUPAC name of 1-(4-hydroxythiolan-3-yl)ethanone (CID 13220901) is 1-(4-hydroxythiolan-3-yl)ethanone.
What is the SMILES notation for 1-(4-hydroxythiolan-3-yl)ethanone?
The canonical SMILES for 1-(4-hydroxythiolan-3-yl)ethanone is CC(=O)C1CSCC1O.
What is the InChIKey of 1-(4-hydroxythiolan-3-yl)ethanone?
The InChIKey is PMYGVJOPDOYKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-4(7)5-2-9-3-6(5)8/h5-6,8H,2-3H2,1H3.
What are the key properties of 1-(4-hydroxythiolan-3-yl)ethanone?
1-(4-hydroxythiolan-3-yl)ethanone has a molecular weight of 146.21 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxythiolan-3-yl)ethanone is sourced from PubChem (CID 13220901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).