6-(3,4-dihydro-2H-pyran-6-yl)-2,2-dimethyl-1,3-dithiane 1-oxide

C11H18O2S2 — CID 13254314

IUPAC6-(3,4-dihydro-2H-pyran-6-yl)-2,2-dimethyl-1,3-dithiane 1-oxide
SMILESCC1(C)SCCC(C2=CCCCO2)S1=O
InChIInChI=1S/C11H18O2S2/c1-11(2)14-8-6-10(15(11)12)9-5-3-4-7-13-9/h5,10H,3-4,6-8H2,1-2H3
InChIKeyBZRODELCIQVODU-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.67
Rot. Bonds1

About 6-(3,4-dihydro-2H-pyran-6-yl)-2,2-dimethyl-1,3-dithiane 1-oxide

6-(3,4-dihydro-2H-pyran-6-yl)-2,2-dimethyl-1,3-dithiane 1-oxide (PubChem CID 13254314) has the molecular formula C11H18O2S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-pyran-6-yl)-2,2-dimethyl-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-pyran-6-yl)-2,2-dimethyl-1,3-dithiane 1-oxide
PubChem CID13254314
Molecular FormulaC11H18O2S2
Molecular Weight246.40 g/mol
Exact Mass246.07
IUPAC Name6-(3,4-dihydro-2H-pyran-6-yl)-2,2-dimethyl-1,3-dithiane 1-oxide
SMILESCC1(C)SCCC(C2=CCCCO2)S1=O
InChIInChI=1S/C11H18O2S2/c1-11(2)14-8-6-10(15(11)12)9-5-3-4-7-13-9/h5,10H,3-4,6-8H2,1-2H3
InChIKeyBZRODELCIQVODU-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(3,4-dihydro-2H-pyran-6-yl)-2,2-dimethyl-1,3-dithiane 1-oxide 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 6-(3,4-dihydro-2H-pyran-6-yl)-2,2-dimethyl-1,3-dithiane 1-oxide?
The IUPAC name of 6-(3,4-dihydro-2H-pyran-6-yl)-2,2-dimethyl-1,3-dithiane 1-oxide (CID 13254314) is 6-(3,4-dihydro-2H-pyran-6-yl)-2,2-dimethyl-1,3-dithiane 1-oxide.
What is the SMILES notation for 6-(3,4-dihydro-2H-pyran-6-yl)-2,2-dimethyl-1,3-dithiane 1-oxide?
The canonical SMILES for 6-(3,4-dihydro-2H-pyran-6-yl)-2,2-dimethyl-1,3-dithiane 1-oxide is CC1(C)SCCC(C2=CCCCO2)S1=O.
What is the InChIKey of 6-(3,4-dihydro-2H-pyran-6-yl)-2,2-dimethyl-1,3-dithiane 1-oxide?
The InChIKey is BZRODELCIQVODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S2/c1-11(2)14-8-6-10(15(11)12)9-5-3-4-7-13-9/h5,10H,3-4,6-8H2,1-2H3.
What are the key properties of 6-(3,4-dihydro-2H-pyran-6-yl)-2,2-dimethyl-1,3-dithiane 1-oxide?
6-(3,4-dihydro-2H-pyran-6-yl)-2,2-dimethyl-1,3-dithiane 1-oxide has a molecular weight of 246.40 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-pyran-6-yl)-2,2-dimethyl-1,3-dithiane 1-oxide is sourced from PubChem (CID 13254314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).