5-methyloxathian-6-one

C5H8O2S — CID 66957430

IUPAC5-methyloxathian-6-one
SMILESCC1CCSOC1=O
InChIInChI=1S/C5H8O2S/c1-4-2-3-8-7-5(4)6/h4H,2-3H2,1H3
InChIKeyUKBDNKIUMIQNGD-UHFFFAOYSA-N
MW132.18 g/mol
LogP1.22
Rot. Bonds

About 5-methyloxathian-6-one

5-methyloxathian-6-one (PubChem CID 66957430) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 5-methyloxathian-6-one.

Molecular Properties

Compound Name5-methyloxathian-6-one
PubChem CID66957430
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name5-methyloxathian-6-one
SMILESCC1CCSOC1=O
InChIInChI=1S/C5H8O2S/c1-4-2-3-8-7-5(4)6/h4H,2-3H2,1H3
InChIKeyUKBDNKIUMIQNGD-UHFFFAOYSA-N
XLogP1.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyloxathian-6-one?
The IUPAC name of 5-methyloxathian-6-one (CID 66957430) is 5-methyloxathian-6-one.
What is the SMILES notation for 5-methyloxathian-6-one?
The canonical SMILES for 5-methyloxathian-6-one is CC1CCSOC1=O.
What is the InChIKey of 5-methyloxathian-6-one?
The InChIKey is UKBDNKIUMIQNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-4-2-3-8-7-5(4)6/h4H,2-3H2,1H3.
What are the key properties of 5-methyloxathian-6-one?
5-methyloxathian-6-one has a molecular weight of 132.18 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyloxathian-6-one is sourced from PubChem (CID 66957430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).