3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate

C15H30O4S2Si — CID 154612070

IUPAC3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate
SMILESCCCCO[Si](C)(C)CCCOC(=O)C(C)SC(=S)OCC
InChIInChI=1S/C15H30O4S2Si/c1-6-8-11-19-22(4,5)12-9-10-18-14(16)13(3)21-15(20)17-7-2/h13H,6-12H2,1-5H3
InChIKeyCOSANVKFFYJIGX-UHFFFAOYSA-N
MW366.62 g/mol
LogP4.38
Rot. Bonds11

About 3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate

3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate (PubChem CID 154612070) has the molecular formula C15H30O4S2Si and a molecular weight of 366.62 g/mol. Its IUPAC name is 3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate.

Molecular Properties

Compound Name3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate
PubChem CID154612070
Molecular FormulaC15H30O4S2Si
Molecular Weight366.62 g/mol
Exact Mass366.14
IUPAC Name3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate
SMILESCCCCO[Si](C)(C)CCCOC(=O)C(C)SC(=S)OCC
InChIInChI=1S/C15H30O4S2Si/c1-6-8-11-19-22(4,5)12-9-10-18-14(16)13(3)21-15(20)17-7-2/h13H,6-12H2,1-5H3
InChIKeyCOSANVKFFYJIGX-UHFFFAOYSA-N
XLogP4.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.62
LogP ≤ 54.38
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 3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate?
The IUPAC name of 3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate (CID 154612070) is 3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate.
What is the SMILES notation for 3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate?
The canonical SMILES for 3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate is CCCCO[Si](C)(C)CCCOC(=O)C(C)SC(=S)OCC.
What is the InChIKey of 3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate?
The InChIKey is COSANVKFFYJIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O4S2Si/c1-6-8-11-19-22(4,5)12-9-10-18-14(16)13(3)21-15(20)17-7-2/h13H,6-12H2,1-5H3.
What are the key properties of 3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate?
3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate has a molecular weight of 366.62 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate is sourced from PubChem (CID 154612070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).