1-phenylethylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione

C18H30O3S3Si — CID 86093099

IUPAC1-phenylethylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione
SMILESCCO[Si](CCCSC(=S)SC(C)c1ccccc1)(OCC)OCC
InChIInChI=1S/C18H30O3S3Si/c1-5-19-25(20-6-2,21-7-3)15-11-14-23-18(22)24-16(4)17-12-9-8-10-13-17/h8-10,12-13,16H,5-7,11,14-15H2,1-4H3
InChIKeyROBXWFIVLVURHN-UHFFFAOYSA-N
MW418.72 g/mol
LogP5.94
Rot. Bonds12

About 1-phenylethylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione

1-phenylethylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione (PubChem CID 86093099) has the molecular formula C18H30O3S3Si and a molecular weight of 418.72 g/mol. Its IUPAC name is 1-phenylethylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione.

Molecular Properties

Compound Name1-phenylethylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione
PubChem CID86093099
Molecular FormulaC18H30O3S3Si
Molecular Weight418.72 g/mol
Exact Mass418.11
IUPAC Name1-phenylethylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione
SMILESCCO[Si](CCCSC(=S)SC(C)c1ccccc1)(OCC)OCC
InChIInChI=1S/C18H30O3S3Si/c1-5-19-25(20-6-2,21-7-3)15-11-14-23-18(22)24-16(4)17-12-9-8-10-13-17/h8-10,12-13,16H,5-7,11,14-15H2,1-4H3
InChIKeyROBXWFIVLVURHN-UHFFFAOYSA-N
XLogP5.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.72
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione?
The IUPAC name of 1-phenylethylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione (CID 86093099) is 1-phenylethylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione.
What is the SMILES notation for 1-phenylethylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione?
The canonical SMILES for 1-phenylethylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione is CCO[Si](CCCSC(=S)SC(C)c1ccccc1)(OCC)OCC.
What is the InChIKey of 1-phenylethylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione?
The InChIKey is ROBXWFIVLVURHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S3Si/c1-5-19-25(20-6-2,21-7-3)15-11-14-23-18(22)24-16(4)17-12-9-8-10-13-17/h8-10,12-13,16H,5-7,11,14-15H2,1-4H3.
What are the key properties of 1-phenylethylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione?
1-phenylethylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione has a molecular weight of 418.72 g/mol, XLogP of 5.94, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethylsulfanyl(3-triethoxysilylpropylsulfanyl)methanethione is sourced from PubChem (CID 86093099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).