bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-propylsilane

C30H32S2Si — CID 169279362

IUPACbis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-propylsilane
SMILESCCC[Si](C)(C1C(C)=C(C)c2sc3ccccc3c21)C1C(C)=C(C)c2sc3ccccc3c21
InChIInChI=1S/C30H32S2Si/c1-7-16-33(6,29-19(4)17(2)27-25(29)21-12-8-10-14-23(21)31-27)30-20(5)18(3)28-26(30)22-13-9-11-15-24(22)32-28/h8-15,29-30H,7,16H2,1-6H3
InChIKeyOFRHZQIIFZRRLO-UHFFFAOYSA-N
MW484.81 g/mol
LogP10.16
Rot. Bonds4

About bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-propylsilane

bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-propylsilane (PubChem CID 169279362) has the molecular formula C30H32S2Si and a molecular weight of 484.81 g/mol. Its IUPAC name is bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-propylsilane.

Molecular Properties

Compound Namebis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-propylsilane
PubChem CID169279362
Molecular FormulaC30H32S2Si
Molecular Weight484.81 g/mol
Exact Mass484.17
IUPAC Namebis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-propylsilane
SMILESCCC[Si](C)(C1C(C)=C(C)c2sc3ccccc3c21)C1C(C)=C(C)c2sc3ccccc3c21
InChIInChI=1S/C30H32S2Si/c1-7-16-33(6,29-19(4)17(2)27-25(29)21-12-8-10-14-23(21)31-27)30-20(5)18(3)28-26(30)22-13-9-11-15-24(22)32-28/h8-15,29-30H,7,16H2,1-6H3
InChIKeyOFRHZQIIFZRRLO-UHFFFAOYSA-N
XLogP10.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-propylsilane?
The IUPAC name of bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-propylsilane (CID 169279362) is bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-propylsilane.
What is the SMILES notation for bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-propylsilane?
The canonical SMILES for bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-propylsilane is CCC[Si](C)(C1C(C)=C(C)c2sc3ccccc3c21)C1C(C)=C(C)c2sc3ccccc3c21.
What is the InChIKey of bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-propylsilane?
The InChIKey is OFRHZQIIFZRRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32S2Si/c1-7-16-33(6,29-19(4)17(2)27-25(29)21-12-8-10-14-23(21)31-27)30-20(5)18(3)28-26(30)22-13-9-11-15-24(22)32-28/h8-15,29-30H,7,16H2,1-6H3.
What are the key properties of bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-propylsilane?
bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-propylsilane has a molecular weight of 484.81 g/mol, XLogP of 10.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-propylsilane is sourced from PubChem (CID 169279362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).