1-oxothian-4-one

C5H8O2S — CID 544260

IUPAC1-oxothian-4-one
SMILESO=C1CCS(=O)CC1
InChIInChI=1S/C5H8O2S/c6-5-1-3-8(7)4-2-5/h1-4H2
InChIKeyCZSXIGLHRRJGPZ-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.10
Rot. Bonds

About 1-oxothian-4-one

1-oxothian-4-one (PubChem CID 544260) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 1-oxothian-4-one.

Molecular Properties

Compound Name1-oxothian-4-one
PubChem CID544260
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name1-oxothian-4-one
SMILESO=C1CCS(=O)CC1
InChIInChI=1S/C5H8O2S/c6-5-1-3-8(7)4-2-5/h1-4H2
InChIKeyCZSXIGLHRRJGPZ-UHFFFAOYSA-N
XLogP0.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-oxothian-4-one?
The IUPAC name of 1-oxothian-4-one (CID 544260) is 1-oxothian-4-one.
What is the SMILES notation for 1-oxothian-4-one?
The canonical SMILES for 1-oxothian-4-one is O=C1CCS(=O)CC1.
What is the InChIKey of 1-oxothian-4-one?
The InChIKey is CZSXIGLHRRJGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c6-5-1-3-8(7)4-2-5/h1-4H2.
What are the key properties of 1-oxothian-4-one?
1-oxothian-4-one has a molecular weight of 132.18 g/mol, XLogP of 0.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxothian-4-one is sourced from PubChem (CID 544260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).