[3-(1,3-benzodithiol-2-ylidene)-5-trimethylsilylpenta-1,4-diynyl]-trimethylsilane

C18H22S2Si2 — CID 101258763

IUPAC[3-(1,3-benzodithiol-2-ylidene)-5-trimethylsilylpenta-1,4-diynyl]-trimethylsilane
SMILESC[Si](C)(C)C#CC(C#C[Si](C)(C)C)=C1Sc2ccccc2S1
InChIInChI=1S/C18H22S2Si2/c1-21(2,3)13-11-15(12-14-22(4,5)6)18-19-16-9-7-8-10-17(16)20-18/h7-10H,1-6H3
InChIKeyFZHNVLANQLBRDO-UHFFFAOYSA-N
MW358.68 g/mol
LogP5.86
Rot. Bonds

About [3-(1,3-benzodithiol-2-ylidene)-5-trimethylsilylpenta-1,4-diynyl]-trimethylsilane

[3-(1,3-benzodithiol-2-ylidene)-5-trimethylsilylpenta-1,4-diynyl]-trimethylsilane (PubChem CID 101258763) has the molecular formula C18H22S2Si2 and a molecular weight of 358.68 g/mol. Its IUPAC name is [3-(1,3-benzodithiol-2-ylidene)-5-trimethylsilylpenta-1,4-diynyl]-trimethylsilane.

Molecular Properties

Compound Name[3-(1,3-benzodithiol-2-ylidene)-5-trimethylsilylpenta-1,4-diynyl]-trimethylsilane
PubChem CID101258763
Molecular FormulaC18H22S2Si2
Molecular Weight358.68 g/mol
Exact Mass358.07
IUPAC Name[3-(1,3-benzodithiol-2-ylidene)-5-trimethylsilylpenta-1,4-diynyl]-trimethylsilane
SMILESC[Si](C)(C)C#CC(C#C[Si](C)(C)C)=C1Sc2ccccc2S1
InChIInChI=1S/C18H22S2Si2/c1-21(2,3)13-11-15(12-14-22(4,5)6)18-19-16-9-7-8-10-17(16)20-18/h7-10H,1-6H3
InChIKeyFZHNVLANQLBRDO-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.68
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodithiol-2-ylidene)-5-trimethylsilylpenta-1,4-diynyl]-trimethylsilane?
The IUPAC name of [3-(1,3-benzodithiol-2-ylidene)-5-trimethylsilylpenta-1,4-diynyl]-trimethylsilane (CID 101258763) is [3-(1,3-benzodithiol-2-ylidene)-5-trimethylsilylpenta-1,4-diynyl]-trimethylsilane.
What is the SMILES notation for [3-(1,3-benzodithiol-2-ylidene)-5-trimethylsilylpenta-1,4-diynyl]-trimethylsilane?
The canonical SMILES for [3-(1,3-benzodithiol-2-ylidene)-5-trimethylsilylpenta-1,4-diynyl]-trimethylsilane is C[Si](C)(C)C#CC(C#C[Si](C)(C)C)=C1Sc2ccccc2S1.
What is the InChIKey of [3-(1,3-benzodithiol-2-ylidene)-5-trimethylsilylpenta-1,4-diynyl]-trimethylsilane?
The InChIKey is FZHNVLANQLBRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22S2Si2/c1-21(2,3)13-11-15(12-14-22(4,5)6)18-19-16-9-7-8-10-17(16)20-18/h7-10H,1-6H3.
What are the key properties of [3-(1,3-benzodithiol-2-ylidene)-5-trimethylsilylpenta-1,4-diynyl]-trimethylsilane?
[3-(1,3-benzodithiol-2-ylidene)-5-trimethylsilylpenta-1,4-diynyl]-trimethylsilane has a molecular weight of 358.68 g/mol, XLogP of 5.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodithiol-2-ylidene)-5-trimethylsilylpenta-1,4-diynyl]-trimethylsilane is sourced from PubChem (CID 101258763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).