2-cyclohexa-1,5-dien-1-yl-6-methylsulfonyl-2H-pyran

C12H14O3S — CID 174262009

IUPAC2-cyclohexa-1,5-dien-1-yl-6-methylsulfonyl-2H-pyran
SMILESCS(=O)(=O)C1=CC=CC(C2=CCCC=C2)O1
InChIInChI=1S/C12H14O3S/c1-16(13,14)12-9-5-8-11(15-12)10-6-3-2-4-7-10/h3,5-9,11H,2,4H2,1H3
InChIKeyVWUHVVOVOVUESU-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.10
Rot. Bonds2

About 2-cyclohexa-1,5-dien-1-yl-6-methylsulfonyl-2H-pyran

2-cyclohexa-1,5-dien-1-yl-6-methylsulfonyl-2H-pyran (PubChem CID 174262009) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-6-methylsulfonyl-2H-pyran.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-6-methylsulfonyl-2H-pyran
PubChem CID174262009
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name2-cyclohexa-1,5-dien-1-yl-6-methylsulfonyl-2H-pyran
SMILESCS(=O)(=O)C1=CC=CC(C2=CCCC=C2)O1
InChIInChI=1S/C12H14O3S/c1-16(13,14)12-9-5-8-11(15-12)10-6-3-2-4-7-10/h3,5-9,11H,2,4H2,1H3
InChIKeyVWUHVVOVOVUESU-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-cyclohexa-1,5-dien-1-yl-6-methylsulfonyl-2H-pyran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-6-methylsulfonyl-2H-pyran?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-6-methylsulfonyl-2H-pyran (CID 174262009) is 2-cyclohexa-1,5-dien-1-yl-6-methylsulfonyl-2H-pyran.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-6-methylsulfonyl-2H-pyran?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-6-methylsulfonyl-2H-pyran is CS(=O)(=O)C1=CC=CC(C2=CCCC=C2)O1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-6-methylsulfonyl-2H-pyran?
The InChIKey is VWUHVVOVOVUESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-16(13,14)12-9-5-8-11(15-12)10-6-3-2-4-7-10/h3,5-9,11H,2,4H2,1H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-6-methylsulfonyl-2H-pyran?
2-cyclohexa-1,5-dien-1-yl-6-methylsulfonyl-2H-pyran has a molecular weight of 238.31 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-6-methylsulfonyl-2H-pyran is sourced from PubChem (CID 174262009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).