bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane

C37H46OS2Si — CID 169279341

IUPACbis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane
SMILESCC1=C(C)C([Si](C)(CCCCCCOC(C)(C)C)C2C(C)=C(C)c3sc4ccccc4c32)c2c1sc1ccccc21
InChIInChI=1S/C37H46OS2Si/c1-23-25(3)35(31-27-17-11-13-19-29(27)39-33(23)31)41(8,22-16-10-9-15-21-38-37(5,6)7)36-26(4)24(2)34-32(36)28-18-12-14-20-30(28)40-34/h11-14,17-20,35-36H,9-10,15-16,21-22H2,1-8H3
InChIKeyZDRPTNDXOWFECQ-UHFFFAOYSA-N
MW598.99 g/mol
LogP12.13
Rot. Bonds9

About bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane

bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane (PubChem CID 169279341) has the molecular formula C37H46OS2Si and a molecular weight of 598.99 g/mol. Its IUPAC name is bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane.

Molecular Properties

Compound Namebis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane
PubChem CID169279341
Molecular FormulaC37H46OS2Si
Molecular Weight598.99 g/mol
Exact Mass598.28
IUPAC Namebis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane
SMILESCC1=C(C)C([Si](C)(CCCCCCOC(C)(C)C)C2C(C)=C(C)c3sc4ccccc4c32)c2c1sc1ccccc21
InChIInChI=1S/C37H46OS2Si/c1-23-25(3)35(31-27-17-11-13-19-29(27)39-33(23)31)41(8,22-16-10-9-15-21-38-37(5,6)7)36-26(4)24(2)34-32(36)28-18-12-14-20-30(28)40-34/h11-14,17-20,35-36H,9-10,15-16,21-22H2,1-8H3
InChIKeyZDRPTNDXOWFECQ-UHFFFAOYSA-N
XLogP12.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.99
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
The IUPAC name of bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane (CID 169279341) is bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane.
What is the SMILES notation for bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
The canonical SMILES for bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane is CC1=C(C)C([Si](C)(CCCCCCOC(C)(C)C)C2C(C)=C(C)c3sc4ccccc4c32)c2c1sc1ccccc21.
What is the InChIKey of bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
The InChIKey is ZDRPTNDXOWFECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46OS2Si/c1-23-25(3)35(31-27-17-11-13-19-29(27)39-33(23)31)41(8,22-16-10-9-15-21-38-37(5,6)7)36-26(4)24(2)34-32(36)28-18-12-14-20-30(28)40-34/h11-14,17-20,35-36H,9-10,15-16,21-22H2,1-8H3.
What are the key properties of bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane has a molecular weight of 598.99 g/mol, XLogP of 12.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane is sourced from PubChem (CID 169279341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).