2-(2-methyl-1-oxo-1,3-dithian-2-yl)-3,4-dihydro-2H-pyran-4-ol

C10H16O3S2 — CID 5250799

IUPAC2-(2-methyl-1-oxo-1,3-dithian-2-yl)-3,4-dihydro-2H-pyran-4-ol
SMILESCC1(C2CC(O)C=CO2)SCCCS1=O
InChIInChI=1S/C10H16O3S2/c1-10(14-5-2-6-15(10)12)9-7-8(11)3-4-13-9/h3-4,8-9,11H,2,5-7H2,1H3
InChIKeyNZTACNHPVCEMEW-UHFFFAOYSA-N
MW248.37 g/mol
LogP1.25
Rot. Bonds1

About 2-(2-methyl-1-oxo-1,3-dithian-2-yl)-3,4-dihydro-2H-pyran-4-ol

2-(2-methyl-1-oxo-1,3-dithian-2-yl)-3,4-dihydro-2H-pyran-4-ol (PubChem CID 5250799) has the molecular formula C10H16O3S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-(2-methyl-1-oxo-1,3-dithian-2-yl)-3,4-dihydro-2H-pyran-4-ol.

Molecular Properties

Compound Name2-(2-methyl-1-oxo-1,3-dithian-2-yl)-3,4-dihydro-2H-pyran-4-ol
PubChem CID5250799
Molecular FormulaC10H16O3S2
Molecular Weight248.37 g/mol
Exact Mass248.05
IUPAC Name2-(2-methyl-1-oxo-1,3-dithian-2-yl)-3,4-dihydro-2H-pyran-4-ol
SMILESCC1(C2CC(O)C=CO2)SCCCS1=O
InChIInChI=1S/C10H16O3S2/c1-10(14-5-2-6-15(10)12)9-7-8(11)3-4-13-9/h3-4,8-9,11H,2,5-7H2,1H3
InChIKeyNZTACNHPVCEMEW-UHFFFAOYSA-N
XLogP1.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-Dimethyl-3-oxo-1,3-dithian-4-yl)prop-2-en-1-ol
CID 11195375

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-oxo-1,3-dithian-2-yl)-3,4-dihydro-2H-pyran-4-ol?
The IUPAC name of 2-(2-methyl-1-oxo-1,3-dithian-2-yl)-3,4-dihydro-2H-pyran-4-ol (CID 5250799) is 2-(2-methyl-1-oxo-1,3-dithian-2-yl)-3,4-dihydro-2H-pyran-4-ol.
What is the SMILES notation for 2-(2-methyl-1-oxo-1,3-dithian-2-yl)-3,4-dihydro-2H-pyran-4-ol?
The canonical SMILES for 2-(2-methyl-1-oxo-1,3-dithian-2-yl)-3,4-dihydro-2H-pyran-4-ol is CC1(C2CC(O)C=CO2)SCCCS1=O.
What is the InChIKey of 2-(2-methyl-1-oxo-1,3-dithian-2-yl)-3,4-dihydro-2H-pyran-4-ol?
The InChIKey is NZTACNHPVCEMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S2/c1-10(14-5-2-6-15(10)12)9-7-8(11)3-4-13-9/h3-4,8-9,11H,2,5-7H2,1H3.
What are the key properties of 2-(2-methyl-1-oxo-1,3-dithian-2-yl)-3,4-dihydro-2H-pyran-4-ol?
2-(2-methyl-1-oxo-1,3-dithian-2-yl)-3,4-dihydro-2H-pyran-4-ol has a molecular weight of 248.37 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1-oxo-1,3-dithian-2-yl)-3,4-dihydro-2H-pyran-4-ol is sourced from PubChem (CID 5250799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).