3-hydroxythian-2-one

C5H8O2S — CID 70484874

IUPAC3-hydroxythian-2-one
SMILESO=C1SCCCC1O
InChIInChI=1S/C5H8O2S/c6-4-2-1-3-8-5(4)7/h4,6H,1-3H2
InChIKeyNMQUSPJEBPQYBH-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.40
Rot. Bonds

About 3-hydroxythian-2-one

3-hydroxythian-2-one (PubChem CID 70484874) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 3-hydroxythian-2-one.

Molecular Properties

Compound Name3-hydroxythian-2-one
PubChem CID70484874
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name3-hydroxythian-2-one
SMILESO=C1SCCCC1O
InChIInChI=1S/C5H8O2S/c6-4-2-1-3-8-5(4)7/h4,6H,1-3H2
InChIKeyNMQUSPJEBPQYBH-UHFFFAOYSA-N
XLogP0.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxythian-2-one?
The IUPAC name of 3-hydroxythian-2-one (CID 70484874) is 3-hydroxythian-2-one.
What is the SMILES notation for 3-hydroxythian-2-one?
The canonical SMILES for 3-hydroxythian-2-one is O=C1SCCCC1O.
What is the InChIKey of 3-hydroxythian-2-one?
The InChIKey is NMQUSPJEBPQYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c6-4-2-1-3-8-5(4)7/h4,6H,1-3H2.
What are the key properties of 3-hydroxythian-2-one?
3-hydroxythian-2-one has a molecular weight of 132.18 g/mol, XLogP of 0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxythian-2-one is sourced from PubChem (CID 70484874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).