2-(3,5-dimethoxyphenyl)propan-2-yl 2-sulfanyl-4-triethoxysilylbutanoate

C21H36O7SSi — CID 87574998

IUPAC2-(3,5-dimethoxyphenyl)propan-2-yl 2-sulfanyl-4-triethoxysilylbutanoate
SMILESCCO[Si](CCC(S)C(=O)OC(C)(C)c1cc(OC)cc(OC)c1)(OCC)OCC
InChIInChI=1S/C21H36O7SSi/c1-8-25-30(26-9-2,27-10-3)12-11-19(29)20(22)28-21(4,5)16-13-17(23-6)15-18(14-16)24-7/h13-15,19,29H,8-12H2,1-7H3
InChIKeyYUSPGQBNLDSNEH-UHFFFAOYSA-N
MW460.67 g/mol
LogP4.22
Rot. Bonds14

About 2-(3,5-dimethoxyphenyl)propan-2-yl 2-sulfanyl-4-triethoxysilylbutanoate

2-(3,5-dimethoxyphenyl)propan-2-yl 2-sulfanyl-4-triethoxysilylbutanoate (PubChem CID 87574998) has the molecular formula C21H36O7SSi and a molecular weight of 460.67 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)propan-2-yl 2-sulfanyl-4-triethoxysilylbutanoate.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)propan-2-yl 2-sulfanyl-4-triethoxysilylbutanoate
PubChem CID87574998
Molecular FormulaC21H36O7SSi
Molecular Weight460.67 g/mol
Exact Mass460.20
IUPAC Name2-(3,5-dimethoxyphenyl)propan-2-yl 2-sulfanyl-4-triethoxysilylbutanoate
SMILESCCO[Si](CCC(S)C(=O)OC(C)(C)c1cc(OC)cc(OC)c1)(OCC)OCC
InChIInChI=1S/C21H36O7SSi/c1-8-25-30(26-9-2,27-10-3)12-11-19(29)20(22)28-21(4,5)16-13-17(23-6)15-18(14-16)24-7/h13-15,19,29H,8-12H2,1-7H3
InChIKeyYUSPGQBNLDSNEH-UHFFFAOYSA-N
XLogP4.22
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.67
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethoxyphenyl)propan-2-yl 4-sulfanyl-2-triethoxysilylbutanoate
CID 87574997
bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2,2-diamino-3-butylbutanedioate
CID 141238719
bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2-(2-aminoethylamino)octanedioate
CID 68732883
carbamoyl 2-(3,5-dimethoxyphenyl)propan-2-yl carbonate
CID 57022293
2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid
CID 3749994
2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate
CID 66801800
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
methyl triethoxysilylmethyl carbonate
CID 139978043
(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 2729209
4-[diethoxy(methoxy)silyl]butane-2-thiol
CID 22227180
1,3,5-trimethoxybenzene;urea
CID 174919725

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)propan-2-yl 2-sulfanyl-4-triethoxysilylbutanoate?
The IUPAC name of 2-(3,5-dimethoxyphenyl)propan-2-yl 2-sulfanyl-4-triethoxysilylbutanoate (CID 87574998) is 2-(3,5-dimethoxyphenyl)propan-2-yl 2-sulfanyl-4-triethoxysilylbutanoate.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)propan-2-yl 2-sulfanyl-4-triethoxysilylbutanoate?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)propan-2-yl 2-sulfanyl-4-triethoxysilylbutanoate is CCO[Si](CCC(S)C(=O)OC(C)(C)c1cc(OC)cc(OC)c1)(OCC)OCC.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)propan-2-yl 2-sulfanyl-4-triethoxysilylbutanoate?
The InChIKey is YUSPGQBNLDSNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O7SSi/c1-8-25-30(26-9-2,27-10-3)12-11-19(29)20(22)28-21(4,5)16-13-17(23-6)15-18(14-16)24-7/h13-15,19,29H,8-12H2,1-7H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)propan-2-yl 2-sulfanyl-4-triethoxysilylbutanoate?
2-(3,5-dimethoxyphenyl)propan-2-yl 2-sulfanyl-4-triethoxysilylbutanoate has a molecular weight of 460.67 g/mol, XLogP of 4.22, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)propan-2-yl 2-sulfanyl-4-triethoxysilylbutanoate is sourced from PubChem (CID 87574998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).