3-(benzenesulfinyl)-4-methyl-3,6-dihydro-2H-pyran

C12H14O2S — CID 14592223

IUPAC3-(benzenesulfinyl)-4-methyl-3,6-dihydro-2H-pyran
SMILESCC1=CCOCC1S(=O)c1ccccc1
InChIInChI=1S/C12H14O2S/c1-10-7-8-14-9-12(10)15(13)11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3
InChIKeySGJFOKAIZNSHNO-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.14
Rot. Bonds2

About 3-(benzenesulfinyl)-4-methyl-3,6-dihydro-2H-pyran

3-(benzenesulfinyl)-4-methyl-3,6-dihydro-2H-pyran (PubChem CID 14592223) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-4-methyl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name3-(benzenesulfinyl)-4-methyl-3,6-dihydro-2H-pyran
PubChem CID14592223
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name3-(benzenesulfinyl)-4-methyl-3,6-dihydro-2H-pyran
SMILESCC1=CCOCC1S(=O)c1ccccc1
InChIInChI=1S/C12H14O2S/c1-10-7-8-14-9-12(10)15(13)11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3
InChIKeySGJFOKAIZNSHNO-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.14
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 3-(benzenesulfinyl)-4-methyl-3,6-dihydro-2H-pyran?
The IUPAC name of 3-(benzenesulfinyl)-4-methyl-3,6-dihydro-2H-pyran (CID 14592223) is 3-(benzenesulfinyl)-4-methyl-3,6-dihydro-2H-pyran.
What is the SMILES notation for 3-(benzenesulfinyl)-4-methyl-3,6-dihydro-2H-pyran?
The canonical SMILES for 3-(benzenesulfinyl)-4-methyl-3,6-dihydro-2H-pyran is CC1=CCOCC1S(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfinyl)-4-methyl-3,6-dihydro-2H-pyran?
The InChIKey is SGJFOKAIZNSHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-10-7-8-14-9-12(10)15(13)11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3.
What are the key properties of 3-(benzenesulfinyl)-4-methyl-3,6-dihydro-2H-pyran?
3-(benzenesulfinyl)-4-methyl-3,6-dihydro-2H-pyran has a molecular weight of 222.31 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-4-methyl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 14592223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).