4-methyl-3,6-dihydrooxathiine 2-oxide

C5H8O2S — CID 5323641

IUPAC4-methyl-3,6-dihydrooxathiine 2-oxide
SMILESCC1=CCOS(=O)C1
InChIInChI=1S/C5H8O2S/c1-5-2-3-7-8(6)4-5/h2H,3-4H2,1H3
InChIKeyHVYUVPYTNQRWLQ-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.63
Rot. Bonds

About 4-methyl-3,6-dihydrooxathiine 2-oxide

4-methyl-3,6-dihydrooxathiine 2-oxide (PubChem CID 5323641) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 4-methyl-3,6-dihydrooxathiine 2-oxide.

Molecular Properties

Compound Name4-methyl-3,6-dihydrooxathiine 2-oxide
PubChem CID5323641
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name4-methyl-3,6-dihydrooxathiine 2-oxide
SMILESCC1=CCOS(=O)C1
InChIInChI=1S/C5H8O2S/c1-5-2-3-7-8(6)4-5/h2H,3-4H2,1H3
InChIKeyHVYUVPYTNQRWLQ-UHFFFAOYSA-N
XLogP0.63
TPSA26.30 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 ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,6-dihydrooxathiine 2-oxide?
The IUPAC name of 4-methyl-3,6-dihydrooxathiine 2-oxide (CID 5323641) is 4-methyl-3,6-dihydrooxathiine 2-oxide.
What is the SMILES notation for 4-methyl-3,6-dihydrooxathiine 2-oxide?
The canonical SMILES for 4-methyl-3,6-dihydrooxathiine 2-oxide is CC1=CCOS(=O)C1.
What is the InChIKey of 4-methyl-3,6-dihydrooxathiine 2-oxide?
The InChIKey is HVYUVPYTNQRWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-5-2-3-7-8(6)4-5/h2H,3-4H2,1H3.
What are the key properties of 4-methyl-3,6-dihydrooxathiine 2-oxide?
4-methyl-3,6-dihydrooxathiine 2-oxide has a molecular weight of 132.18 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,6-dihydrooxathiine 2-oxide is sourced from PubChem (CID 5323641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).