[4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate

C19H24O3S2Si — CID 59524532

IUPAC[4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate
SMILESCO[Si](CCc1ccc(CSC(=S)c2ccccc2)cc1)(OC)OC
InChIInChI=1S/C19H24O3S2Si/c1-20-25(21-2,22-3)14-13-16-9-11-17(12-10-16)15-24-19(23)18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3
InChIKeyRAAPLUAJUYZUCA-UHFFFAOYSA-N
MW392.62 g/mol
LogP4.72
Rot. Bonds9

About [4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate

[4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate (PubChem CID 59524532) has the molecular formula C19H24O3S2Si and a molecular weight of 392.62 g/mol. Its IUPAC name is [4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate.

Molecular Properties

Compound Name[4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate
PubChem CID59524532
Molecular FormulaC19H24O3S2Si
Molecular Weight392.62 g/mol
Exact Mass392.09
IUPAC Name[4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate
SMILESCO[Si](CCc1ccc(CSC(=S)c2ccccc2)cc1)(OC)OC
InChIInChI=1S/C19H24O3S2Si/c1-20-25(21-2,22-3)14-13-16-9-11-17(12-10-16)15-24-19(23)18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3
InChIKeyRAAPLUAJUYZUCA-UHFFFAOYSA-N
XLogP4.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.62
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)methyl benzenecarbodithioate
CID 101118785
(4-cyanophenyl)methyl benzenecarbodithioate
CID 101118786
2-phenylethyl benzenecarbodithioate
CID 23390622
trimethoxy(2-phenylethyl)silane;trimethyl(2-phenylethyl)silane
CID 159040096
trimethoxy(2-phenylethyl)silane;trimethoxy(propyl)silane
CID 70127509
ethyl benzenecarbodithioate
CID 578579
2-[dimethoxy(2-phenylethyl)silyl]oxyethanethiol
CID 87336831
[bis(hydroxymethyl)-[2-[4-(2-trimethoxysilylethyl)phenyl]ethyl]silyl]methanol
CID 123655126
[2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate
CID 54560307
(4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate
CID 155346739
2-[4-(benzenesulfonylmethyl)phenyl]ethyl-trimethoxysilane
CID 90226834
2-(4-tert-butylphenyl)ethyl-trimethoxysilane
CID 139668437

Frequently Asked Questions

What is the IUPAC name of [4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate?
The IUPAC name of [4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate (CID 59524532) is [4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate.
What is the SMILES notation for [4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate?
The canonical SMILES for [4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate is CO[Si](CCc1ccc(CSC(=S)c2ccccc2)cc1)(OC)OC.
What is the InChIKey of [4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate?
The InChIKey is RAAPLUAJUYZUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3S2Si/c1-20-25(21-2,22-3)14-13-16-9-11-17(12-10-16)15-24-19(23)18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3.
What are the key properties of [4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate?
[4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate has a molecular weight of 392.62 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate is sourced from PubChem (CID 59524532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).