1-oxothian-3-one

C5H8O2S — CID 12648767

IUPAC1-oxothian-3-one
SMILESO=C1CCCS(=O)C1
InChIInChI=1S/C5H8O2S/c6-5-2-1-3-8(7)4-5/h1-4H2
InChIKeyGDCRKCGTEAZUPH-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.10
Rot. Bonds

About 1-oxothian-3-one

1-oxothian-3-one (PubChem CID 12648767) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 1-oxothian-3-one.

Molecular Properties

Compound Name1-oxothian-3-one
PubChem CID12648767
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name1-oxothian-3-one
SMILESO=C1CCCS(=O)C1
InChIInChI=1S/C5H8O2S/c6-5-2-1-3-8(7)4-5/h1-4H2
InChIKeyGDCRKCGTEAZUPH-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-3-one?
The IUPAC name of 1-oxothian-3-one (CID 12648767) is 1-oxothian-3-one.
What is the SMILES notation for 1-oxothian-3-one?
The canonical SMILES for 1-oxothian-3-one is O=C1CCCS(=O)C1.
What is the InChIKey of 1-oxothian-3-one?
The InChIKey is GDCRKCGTEAZUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c6-5-2-1-3-8(7)4-5/h1-4H2.
What are the key properties of 1-oxothian-3-one?
1-oxothian-3-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-3-one is sourced from PubChem (CID 12648767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).