6,6-di(propan-2-yl)-[1]benzosilolo[2,3-b][1]benzothiole

C20H22SSi — CID 102031449

IUPAC6,6-di(propan-2-yl)-[1]benzosilolo[2,3-b][1]benzothiole
SMILESCC(C)[Si]1(C(C)C)c2ccccc2-c2c1sc1ccccc21
InChIInChI=1S/C20H22SSi/c1-13(2)22(14(3)4)18-12-8-6-10-16(18)19-15-9-5-7-11-17(15)21-20(19)22/h5-14H,1-4H3
InChIKeyNAMMECAYYCLULM-UHFFFAOYSA-N
MW322.55 g/mol
LogP5.26
Rot. Bonds2

About 6,6-di(propan-2-yl)-[1]benzosilolo[2,3-b][1]benzothiole

6,6-di(propan-2-yl)-[1]benzosilolo[2,3-b][1]benzothiole (PubChem CID 102031449) has the molecular formula C20H22SSi and a molecular weight of 322.55 g/mol. Its IUPAC name is 6,6-di(propan-2-yl)-[1]benzosilolo[2,3-b][1]benzothiole.

Molecular Properties

Compound Name6,6-di(propan-2-yl)-[1]benzosilolo[2,3-b][1]benzothiole
PubChem CID102031449
Molecular FormulaC20H22SSi
Molecular Weight322.55 g/mol
Exact Mass322.12
IUPAC Name6,6-di(propan-2-yl)-[1]benzosilolo[2,3-b][1]benzothiole
SMILESCC(C)[Si]1(C(C)C)c2ccccc2-c2c1sc1ccccc21
InChIInChI=1S/C20H22SSi/c1-13(2)22(14(3)4)18-12-8-6-10-16(18)19-15-9-5-7-11-17(15)21-20(19)22/h5-14H,1-4H3
InChIKeyNAMMECAYYCLULM-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.55
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6,6-di(propan-2-yl)-[1]benzosilolo[2,3-b][1]benzothiole?
The IUPAC name of 6,6-di(propan-2-yl)-[1]benzosilolo[2,3-b][1]benzothiole (CID 102031449) is 6,6-di(propan-2-yl)-[1]benzosilolo[2,3-b][1]benzothiole.
What is the SMILES notation for 6,6-di(propan-2-yl)-[1]benzosilolo[2,3-b][1]benzothiole?
The canonical SMILES for 6,6-di(propan-2-yl)-[1]benzosilolo[2,3-b][1]benzothiole is CC(C)[Si]1(C(C)C)c2ccccc2-c2c1sc1ccccc21.
What is the InChIKey of 6,6-di(propan-2-yl)-[1]benzosilolo[2,3-b][1]benzothiole?
The InChIKey is NAMMECAYYCLULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22SSi/c1-13(2)22(14(3)4)18-12-8-6-10-16(18)19-15-9-5-7-11-17(15)21-20(19)22/h5-14H,1-4H3.
What are the key properties of 6,6-di(propan-2-yl)-[1]benzosilolo[2,3-b][1]benzothiole?
6,6-di(propan-2-yl)-[1]benzosilolo[2,3-b][1]benzothiole has a molecular weight of 322.55 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-di(propan-2-yl)-[1]benzosilolo[2,3-b][1]benzothiole is sourced from PubChem (CID 102031449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).