3-(3-trimethoxysilylpropylsulfanyl)propyl 2-ethoxycarbothioylsulfanylpropanoate

C15H30O6S3Si — CID 176613939

IUPAC3-(3-trimethoxysilylpropylsulfanyl)propyl 2-ethoxycarbothioylsulfanylpropanoate
SMILESCCOC(=S)SC(C)C(=O)OCCCSCCC[Si](OC)(OC)OC
InChIInChI=1S/C15H30O6S3Si/c1-6-20-15(22)24-13(2)14(16)21-9-7-10-23-11-8-12-25(17-3,18-4)19-5/h13H,6-12H2,1-5H3
InChIKeyWHQRLLTULLDIMR-UHFFFAOYSA-N
MW430.69 g/mol
LogP3.36
Rot. Bonds14

About 3-(3-trimethoxysilylpropylsulfanyl)propyl 2-ethoxycarbothioylsulfanylpropanoate

3-(3-trimethoxysilylpropylsulfanyl)propyl 2-ethoxycarbothioylsulfanylpropanoate (PubChem CID 176613939) has the molecular formula C15H30O6S3Si and a molecular weight of 430.69 g/mol. Its IUPAC name is 3-(3-trimethoxysilylpropylsulfanyl)propyl 2-ethoxycarbothioylsulfanylpropanoate.

Molecular Properties

Compound Name3-(3-trimethoxysilylpropylsulfanyl)propyl 2-ethoxycarbothioylsulfanylpropanoate
PubChem CID176613939
Molecular FormulaC15H30O6S3Si
Molecular Weight430.69 g/mol
Exact Mass430.10
IUPAC Name3-(3-trimethoxysilylpropylsulfanyl)propyl 2-ethoxycarbothioylsulfanylpropanoate
SMILESCCOC(=S)SC(C)C(=O)OCCCSCCC[Si](OC)(OC)OC
InChIInChI=1S/C15H30O6S3Si/c1-6-20-15(22)24-13(2)14(16)21-9-7-10-23-11-8-12-25(17-3,18-4)19-5/h13H,6-12H2,1-5H3
InChIKeyWHQRLLTULLDIMR-UHFFFAOYSA-N
XLogP3.36
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.69
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(3-trimethoxysilylpropylsulfanyl)propyl 2-ethoxycarbothioylsulfanylpropanoate?
The IUPAC name of 3-(3-trimethoxysilylpropylsulfanyl)propyl 2-ethoxycarbothioylsulfanylpropanoate (CID 176613939) is 3-(3-trimethoxysilylpropylsulfanyl)propyl 2-ethoxycarbothioylsulfanylpropanoate.
What is the SMILES notation for 3-(3-trimethoxysilylpropylsulfanyl)propyl 2-ethoxycarbothioylsulfanylpropanoate?
The canonical SMILES for 3-(3-trimethoxysilylpropylsulfanyl)propyl 2-ethoxycarbothioylsulfanylpropanoate is CCOC(=S)SC(C)C(=O)OCCCSCCC[Si](OC)(OC)OC.
What is the InChIKey of 3-(3-trimethoxysilylpropylsulfanyl)propyl 2-ethoxycarbothioylsulfanylpropanoate?
The InChIKey is WHQRLLTULLDIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O6S3Si/c1-6-20-15(22)24-13(2)14(16)21-9-7-10-23-11-8-12-25(17-3,18-4)19-5/h13H,6-12H2,1-5H3.
What are the key properties of 3-(3-trimethoxysilylpropylsulfanyl)propyl 2-ethoxycarbothioylsulfanylpropanoate?
3-(3-trimethoxysilylpropylsulfanyl)propyl 2-ethoxycarbothioylsulfanylpropanoate has a molecular weight of 430.69 g/mol, XLogP of 3.36, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-trimethoxysilylpropylsulfanyl)propyl 2-ethoxycarbothioylsulfanylpropanoate is sourced from PubChem (CID 176613939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).