trimethoxysilylmethyl 2-(4-methylphenyl)sulfanylacetate

C13H20O5SSi — CID 12824427

IUPACtrimethoxysilylmethyl 2-(4-methylphenyl)sulfanylacetate
SMILESCO[Si](COC(=O)CSc1ccc(C)cc1)(OC)OC
InChIInChI=1S/C13H20O5SSi/c1-11-5-7-12(8-6-11)19-9-13(14)18-10-20(15-2,16-3)17-4/h5-8H,9-10H2,1-4H3
InChIKeyIRYGEPSEQXFENK-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.05
Rot. Bonds8

About trimethoxysilylmethyl 2-(4-methylphenyl)sulfanylacetate

trimethoxysilylmethyl 2-(4-methylphenyl)sulfanylacetate (PubChem CID 12824427) has the molecular formula C13H20O5SSi and a molecular weight of 316.45 g/mol. Its IUPAC name is trimethoxysilylmethyl 2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Nametrimethoxysilylmethyl 2-(4-methylphenyl)sulfanylacetate
PubChem CID12824427
Molecular FormulaC13H20O5SSi
Molecular Weight316.45 g/mol
Exact Mass316.08
IUPAC Nametrimethoxysilylmethyl 2-(4-methylphenyl)sulfanylacetate
SMILESCO[Si](COC(=O)CSc1ccc(C)cc1)(OC)OC
InChIInChI=1S/C13H20O5SSi/c1-11-5-7-12(8-6-11)19-9-13(14)18-10-20(15-2,16-3)17-4/h5-8H,9-10H2,1-4H3
InChIKeyIRYGEPSEQXFENK-UHFFFAOYSA-N
XLogP2.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
1-(2,6-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylethanone
CID 116810019
2-methoxyimino-3-(4-methylphenyl)sulfanylpropanoic acid
CID 59068768
ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63808556
N-carbamoyl-2-(4-methylphenyl)sulfanylacetamide
CID 8752877
methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate
CID 66066407
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193
methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63807676
[1-(4-methylphenyl)sulfanylpropan-2-ylideneamino]urea
CID 71406398
5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one
CID 114853994
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548310

Frequently Asked Questions

What is the IUPAC name of trimethoxysilylmethyl 2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of trimethoxysilylmethyl 2-(4-methylphenyl)sulfanylacetate (CID 12824427) is trimethoxysilylmethyl 2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for trimethoxysilylmethyl 2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for trimethoxysilylmethyl 2-(4-methylphenyl)sulfanylacetate is CO[Si](COC(=O)CSc1ccc(C)cc1)(OC)OC.
What is the InChIKey of trimethoxysilylmethyl 2-(4-methylphenyl)sulfanylacetate?
The InChIKey is IRYGEPSEQXFENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5SSi/c1-11-5-7-12(8-6-11)19-9-13(14)18-10-20(15-2,16-3)17-4/h5-8H,9-10H2,1-4H3.
What are the key properties of trimethoxysilylmethyl 2-(4-methylphenyl)sulfanylacetate?
trimethoxysilylmethyl 2-(4-methylphenyl)sulfanylacetate has a molecular weight of 316.45 g/mol, XLogP of 2.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethoxysilylmethyl 2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 12824427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).