4-methyl-5-phenyl-1,3,2-dioxathiole 2-oxide

C9H8O3S — CID 139915920

IUPAC4-methyl-5-phenyl-1,3,2-dioxathiole 2-oxide
SMILESCC1=C(c2ccccc2)OS(=O)O1
InChIInChI=1S/C9H8O3S/c1-7-9(12-13(10)11-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyYKRJVAOOEQHPNU-UHFFFAOYSA-N
MW196.23 g/mol
LogP2.00
Rot. Bonds1

About 4-methyl-5-phenyl-1,3,2-dioxathiole 2-oxide

4-methyl-5-phenyl-1,3,2-dioxathiole 2-oxide (PubChem CID 139915920) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 4-methyl-5-phenyl-1,3,2-dioxathiole 2-oxide.

Molecular Properties

Compound Name4-methyl-5-phenyl-1,3,2-dioxathiole 2-oxide
PubChem CID139915920
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name4-methyl-5-phenyl-1,3,2-dioxathiole 2-oxide
SMILESCC1=C(c2ccccc2)OS(=O)O1
InChIInChI=1S/C9H8O3S/c1-7-9(12-13(10)11-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyYKRJVAOOEQHPNU-UHFFFAOYSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-chloro-5,5-dimethyl-3-phenyloxathiole 2-oxide
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4-ethynyl-5-methyl-1,3,2-dioxathiole 2-oxide
CID 89442085
5-(3,5-dimethylphenyl)-6-phenyl-2,3-dihydro-1,4-oxathiine 4-oxide
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-phenyl-1,3,2-dioxathiole 2-oxide?
The IUPAC name of 4-methyl-5-phenyl-1,3,2-dioxathiole 2-oxide (CID 139915920) is 4-methyl-5-phenyl-1,3,2-dioxathiole 2-oxide.
What is the SMILES notation for 4-methyl-5-phenyl-1,3,2-dioxathiole 2-oxide?
The canonical SMILES for 4-methyl-5-phenyl-1,3,2-dioxathiole 2-oxide is CC1=C(c2ccccc2)OS(=O)O1.
What is the InChIKey of 4-methyl-5-phenyl-1,3,2-dioxathiole 2-oxide?
The InChIKey is YKRJVAOOEQHPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c1-7-9(12-13(10)11-7)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 4-methyl-5-phenyl-1,3,2-dioxathiole 2-oxide?
4-methyl-5-phenyl-1,3,2-dioxathiole 2-oxide has a molecular weight of 196.23 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-phenyl-1,3,2-dioxathiole 2-oxide is sourced from PubChem (CID 139915920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).