tert-butyl 2-(3-trimethoxysilylpropylsulfanyl)propanoate

C13H28O5SSi — CID 142319380

IUPACtert-butyl 2-(3-trimethoxysilylpropylsulfanyl)propanoate
SMILESCO[Si](CCCSC(C)C(=O)OC(C)(C)C)(OC)OC
InChIInChI=1S/C13H28O5SSi/c1-11(12(14)18-13(2,3)4)19-9-8-10-20(15-5,16-6)17-7/h11H,8-10H2,1-7H3
InChIKeyHAXNOFIITWPPGP-UHFFFAOYSA-N
MW324.52 g/mol
LogP2.72
Rot. Bonds9

About tert-butyl 2-(3-trimethoxysilylpropylsulfanyl)propanoate

tert-butyl 2-(3-trimethoxysilylpropylsulfanyl)propanoate (PubChem CID 142319380) has the molecular formula C13H28O5SSi and a molecular weight of 324.52 g/mol. Its IUPAC name is tert-butyl 2-(3-trimethoxysilylpropylsulfanyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-trimethoxysilylpropylsulfanyl)propanoate
PubChem CID142319380
Molecular FormulaC13H28O5SSi
Molecular Weight324.52 g/mol
Exact Mass324.14
IUPAC Nametert-butyl 2-(3-trimethoxysilylpropylsulfanyl)propanoate
SMILESCO[Si](CCCSC(C)C(=O)OC(C)(C)C)(OC)OC
InChIInChI=1S/C13H28O5SSi/c1-11(12(14)18-13(2,3)4)19-9-8-10-20(15-5,16-6)17-7/h11H,8-10H2,1-7H3
InChIKeyHAXNOFIITWPPGP-UHFFFAOYSA-N
XLogP2.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.52
LogP ≤ 52.72
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'}

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Related Compounds

tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate
CID 87340880
tert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate
CID 87340405
tert-butyl 2-(2-methylbutylsulfanyl)propanoate
CID 103749760
tert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
CID 87341950
tert-butyl 11-propan-2-ylsulfanylundecanoate
CID 164916233
tert-butyl 3-methyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate
CID 158093631
tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate
CID 87968324
[amino(3-trimethoxysilylpropylsulfanyl)methylidene]azanium
CID 101376195
tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 12923316
tert-butyl 2-pyrimidin-2-ylsulfanylpropanoate
CID 64688515
tert-butyl 2-(3-methoxypropylsulfinyl)propanoate
CID 66337243
methyl 2-(6-fluoroheptylsulfanyl)propanoate
CID 87339905

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-trimethoxysilylpropylsulfanyl)propanoate?
The IUPAC name of tert-butyl 2-(3-trimethoxysilylpropylsulfanyl)propanoate (CID 142319380) is tert-butyl 2-(3-trimethoxysilylpropylsulfanyl)propanoate.
What is the SMILES notation for tert-butyl 2-(3-trimethoxysilylpropylsulfanyl)propanoate?
The canonical SMILES for tert-butyl 2-(3-trimethoxysilylpropylsulfanyl)propanoate is CO[Si](CCCSC(C)C(=O)OC(C)(C)C)(OC)OC.
What is the InChIKey of tert-butyl 2-(3-trimethoxysilylpropylsulfanyl)propanoate?
The InChIKey is HAXNOFIITWPPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O5SSi/c1-11(12(14)18-13(2,3)4)19-9-8-10-20(15-5,16-6)17-7/h11H,8-10H2,1-7H3.
What are the key properties of tert-butyl 2-(3-trimethoxysilylpropylsulfanyl)propanoate?
tert-butyl 2-(3-trimethoxysilylpropylsulfanyl)propanoate has a molecular weight of 324.52 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-trimethoxysilylpropylsulfanyl)propanoate is sourced from PubChem (CID 142319380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).