3,9-bis(3,6-dihydro-2H-thiopyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane

C17H24O4S2 — CID 110191147

IUPAC3,9-bis(3,6-dihydro-2H-thiopyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESC1=C(C2OCC3(CO2)COC(C2=CCCSC2)OC3)CSCC1
InChIInChI=1S/C17H24O4S2/c1-3-13(7-22-5-1)15-18-9-17(10-19-15)11-20-16(21-12-17)14-4-2-6-23-8-14/h3-4,15-16H,1-2,5-12H2
InChIKeyMBZGETOMSHSWNI-UHFFFAOYSA-N
MW356.51 g/mol
LogP2.85
Rot. Bonds2

About 3,9-bis(3,6-dihydro-2H-thiopyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane

3,9-bis(3,6-dihydro-2H-thiopyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane (PubChem CID 110191147) has the molecular formula C17H24O4S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 3,9-bis(3,6-dihydro-2H-thiopyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis(3,6-dihydro-2H-thiopyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane
PubChem CID110191147
Molecular FormulaC17H24O4S2
Molecular Weight356.51 g/mol
Exact Mass356.11
IUPAC Name3,9-bis(3,6-dihydro-2H-thiopyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESC1=C(C2OCC3(CO2)COC(C2=CCCSC2)OC3)CSCC1
InChIInChI=1S/C17H24O4S2/c1-3-13(7-22-5-1)15-18-9-17(10-19-15)11-20-16(21-12-17)14-4-2-6-23-8-14/h3-4,15-16H,1-2,5-12H2
InChIKeyMBZGETOMSHSWNI-UHFFFAOYSA-N
XLogP2.85
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3,9-bis(3,6-dihydro-2H-thiopyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The IUPAC name of 3,9-bis(3,6-dihydro-2H-thiopyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane (CID 110191147) is 3,9-bis(3,6-dihydro-2H-thiopyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis(3,6-dihydro-2H-thiopyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis(3,6-dihydro-2H-thiopyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane is C1=C(C2OCC3(CO2)COC(C2=CCCSC2)OC3)CSCC1.
What is the InChIKey of 3,9-bis(3,6-dihydro-2H-thiopyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The InChIKey is MBZGETOMSHSWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S2/c1-3-13(7-22-5-1)15-18-9-17(10-19-15)11-20-16(21-12-17)14-4-2-6-23-8-14/h3-4,15-16H,1-2,5-12H2.
What are the key properties of 3,9-bis(3,6-dihydro-2H-thiopyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
3,9-bis(3,6-dihydro-2H-thiopyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane has a molecular weight of 356.51 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(3,6-dihydro-2H-thiopyran-5-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 110191147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).