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

C23H39FO3S2Si2 — CID 155642240

IUPAC(6aR,9aS)-8-(4-fluorophenyl)sulfanyl-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(Sc3ccc(F)cc3)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C23H39FO3S2Si2/c1-15(2)30(16(3)4)25-14-22-21(26-31(27-30,17(5)6)18(7)8)13-23(29-22)28-20-11-9-19(24)10-12-20/h9-12,15-18,21-23H,13-14H2,1-8H3/t21-,22+,23?/m0/s1
InChIKeyAHUXUDWODDTFQK-ZVTBYLAHSA-N
MW502.87 g/mol
LogP7.71
Rot. Bonds6

About (6aR,9aS)-8-(4-fluorophenyl)sulfanyl-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-(4-fluorophenyl)sulfanyl-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 155642240) has the molecular formula C23H39FO3S2Si2 and a molecular weight of 502.87 g/mol. Its IUPAC name is (6aR,9aS)-8-(4-fluorophenyl)sulfanyl-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-(4-fluorophenyl)sulfanyl-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 CID155642240
Molecular FormulaC23H39FO3S2Si2
Molecular Weight502.87 g/mol
Exact Mass502.19
IUPAC Name(6aR,9aS)-8-(4-fluorophenyl)sulfanyl-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(Sc3ccc(F)cc3)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C23H39FO3S2Si2/c1-15(2)30(16(3)4)25-14-22-21(26-31(27-30,17(5)6)18(7)8)13-23(29-22)28-20-11-9-19(24)10-12-20/h9-12,15-18,21-23H,13-14H2,1-8H3/t21-,22+,23?/m0/s1
InChIKeyAHUXUDWODDTFQK-ZVTBYLAHSA-N
XLogP7.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.87
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-(4-fluorophenyl)sulfanyl-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-(4-fluorophenyl)sulfanyl-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 155642240) is (6aR,9aS)-8-(4-fluorophenyl)sulfanyl-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-(4-fluorophenyl)sulfanyl-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-(4-fluorophenyl)sulfanyl-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(Sc3ccc(F)cc3)C[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of (6aR,9aS)-8-(4-fluorophenyl)sulfanyl-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 AHUXUDWODDTFQK-ZVTBYLAHSA-N. The full InChI is InChI=1S/C23H39FO3S2Si2/c1-15(2)30(16(3)4)25-14-22-21(26-31(27-30,17(5)6)18(7)8)13-23(29-22)28-20-11-9-19(24)10-12-20/h9-12,15-18,21-23H,13-14H2,1-8H3/t21-,22+,23?/m0/s1.
What are the key properties of (6aR,9aS)-8-(4-fluorophenyl)sulfanyl-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-(4-fluorophenyl)sulfanyl-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 502.87 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9aS)-8-(4-fluorophenyl)sulfanyl-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 155642240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).