3-hydroxy-1,3-dithiophen-2-ylpropan-1-one

C11H10O2S2 — CID 68500789

IUPAC3-hydroxy-1,3-dithiophen-2-ylpropan-1-one
SMILESO=C(CC(O)c1cccs1)c1cccs1
InChIInChI=1S/C11H10O2S2/c12-8(10-3-1-5-14-10)7-9(13)11-4-2-6-15-11/h1-6,8,12H,7H2
InChIKeyUFXLCNNVYHKAJM-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.12
Rot. Bonds4

About 3-hydroxy-1,3-dithiophen-2-ylpropan-1-one

3-hydroxy-1,3-dithiophen-2-ylpropan-1-one (PubChem CID 68500789) has the molecular formula C11H10O2S2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-hydroxy-1,3-dithiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-hydroxy-1,3-dithiophen-2-ylpropan-1-one
PubChem CID68500789
Molecular FormulaC11H10O2S2
Molecular Weight238.33 g/mol
Exact Mass238.01
IUPAC Name3-hydroxy-1,3-dithiophen-2-ylpropan-1-one
SMILESO=C(CC(O)c1cccs1)c1cccs1
InChIInChI=1S/C11H10O2S2/c12-8(10-3-1-5-14-10)7-9(13)11-4-2-6-15-11/h1-6,8,12H,7H2
InChIKeyUFXLCNNVYHKAJM-UHFFFAOYSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,3-dithiophen-2-ylpropan-1-one?
The IUPAC name of 3-hydroxy-1,3-dithiophen-2-ylpropan-1-one (CID 68500789) is 3-hydroxy-1,3-dithiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-hydroxy-1,3-dithiophen-2-ylpropan-1-one?
The canonical SMILES for 3-hydroxy-1,3-dithiophen-2-ylpropan-1-one is O=C(CC(O)c1cccs1)c1cccs1.
What is the InChIKey of 3-hydroxy-1,3-dithiophen-2-ylpropan-1-one?
The InChIKey is UFXLCNNVYHKAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S2/c12-8(10-3-1-5-14-10)7-9(13)11-4-2-6-15-11/h1-6,8,12H,7H2.
What are the key properties of 3-hydroxy-1,3-dithiophen-2-ylpropan-1-one?
3-hydroxy-1,3-dithiophen-2-ylpropan-1-one has a molecular weight of 238.33 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1,3-dithiophen-2-ylpropan-1-one is sourced from PubChem (CID 68500789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).