(6aR,9aS)-8-benzylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocine

C24H42O3S2Si2 — CID 10929180

IUPAC(6aR,9aS)-8-benzylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocine
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2SC(SCc3ccccc3)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C24H42O3S2Si2/c1-17(2)30(18(3)4)25-15-23-22(26-31(27-30,19(5)6)20(7)8)14-24(29-23)28-16-21-12-10-9-11-13-21/h9-13,17-20,22-24H,14-16H2,1-8H3/t22-,23+,24?/m0/s1
InChIKeyIXMCPWSZUHEDNS-XAGPSQNTSA-N
MW498.90 g/mol
LogP7.71
Rot. Bonds7

About (6aR,9aS)-8-benzylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocine

(6aR,9aS)-8-benzylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocine (PubChem CID 10929180) has the molecular formula C24H42O3S2Si2 and a molecular weight of 498.90 g/mol. Its IUPAC name is (6aR,9aS)-8-benzylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocine.

Molecular Properties

Compound Name(6aR,9aS)-8-benzylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocine
PubChem CID10929180
Molecular FormulaC24H42O3S2Si2
Molecular Weight498.90 g/mol
Exact Mass498.21
IUPAC Name(6aR,9aS)-8-benzylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocine
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2SC(SCc3ccccc3)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C24H42O3S2Si2/c1-17(2)30(18(3)4)25-15-23-22(26-31(27-30,19(5)6)20(7)8)14-24(29-23)28-16-21-12-10-9-11-13-21/h9-13,17-20,22-24H,14-16H2,1-8H3/t22-,23+,24?/m0/s1
InChIKeyIXMCPWSZUHEDNS-XAGPSQNTSA-N
XLogP7.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.90
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR,9aS)-8-benzylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocine?
The IUPAC name of (6aR,9aS)-8-benzylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocine (CID 10929180) is (6aR,9aS)-8-benzylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocine.
What is the SMILES notation for (6aR,9aS)-8-benzylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocine?
The canonical SMILES for (6aR,9aS)-8-benzylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocine is CC(C)[Si]1(C(C)C)OC[C@H]2SC(SCc3ccccc3)C[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of (6aR,9aS)-8-benzylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocine?
The InChIKey is IXMCPWSZUHEDNS-XAGPSQNTSA-N. The full InChI is InChI=1S/C24H42O3S2Si2/c1-17(2)30(18(3)4)25-15-23-22(26-31(27-30,19(5)6)20(7)8)14-24(29-23)28-16-21-12-10-9-11-13-21/h9-13,17-20,22-24H,14-16H2,1-8H3/t22-,23+,24?/m0/s1.
What are the key properties of (6aR,9aS)-8-benzylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocine?
(6aR,9aS)-8-benzylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocine has a molecular weight of 498.90 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9aS)-8-benzylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocine is sourced from PubChem (CID 10929180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).