6-(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 153333206

IUPAC6-(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)OC2CCSC2C(Sc2ccc(F)cc2)O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C23H39FO3S2Si2/c1-15(2)30(16(3)4)25-21-13-14-28-22(21)23(29-20-11-9-19(24)10-12-20)26-31(27-30,17(5)6)18(7)8/h9-12,15-18,21-23H,13-14H2,1-8H3
InChIKeyWPGNJDDPTYMRKO-UHFFFAOYSA-N
MW502.87 g/mol
LogP7.71
Rot. Bonds6

About 6-(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

6-(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 153333206) has the molecular formula C23H39FO3S2Si2 and a molecular weight of 502.87 g/mol. Its IUPAC name is 6-(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 Name6-(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 CID153333206
Molecular FormulaC23H39FO3S2Si2
Molecular Weight502.87 g/mol
Exact Mass502.19
IUPAC Name6-(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)OC2CCSC2C(Sc2ccc(F)cc2)O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C23H39FO3S2Si2/c1-15(2)30(16(3)4)25-21-13-14-28-22(21)23(29-20-11-9-19(24)10-12-20)26-31(27-30,17(5)6)18(7)8/h9-12,15-18,21-23H,13-14H2,1-8H3
InChIKeyWPGNJDDPTYMRKO-UHFFFAOYSA-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 6-(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 6-(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 153333206) is 6-(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 6-(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 6-(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)OC2CCSC2C(Sc2ccc(F)cc2)O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of 6-(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 WPGNJDDPTYMRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39FO3S2Si2/c1-15(2)30(16(3)4)25-21-13-14-28-22(21)23(29-20-11-9-19(24)10-12-20)26-31(27-30,17(5)6)18(7)8/h9-12,15-18,21-23H,13-14H2,1-8H3.
What are the key properties of 6-(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?
6-(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 6-(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 153333206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).