2-[3-(5-trimethoxysilylpentanoylsulfanyl)propanoyloxymethyl]butyl 3-sulfanylpropanoate

C19H36O8S2Si — CID 161382030

IUPAC2-[3-(5-trimethoxysilylpentanoylsulfanyl)propanoyloxymethyl]butyl 3-sulfanylpropanoate
SMILESCCC(COC(=O)CCS)COC(=O)CCSC(=O)CCCC[Si](OC)(OC)OC
InChIInChI=1S/C19H36O8S2Si/c1-5-16(14-26-17(20)9-11-28)15-27-18(21)10-12-29-19(22)8-6-7-13-30(23-2,24-3)25-4/h16,28H,5-15H2,1-4H3
InChIKeySJNGRXGHEFGXNT-UHFFFAOYSA-N
MW484.71 g/mol
LogP3.12
Rot. Bonds18

About 2-[3-(5-trimethoxysilylpentanoylsulfanyl)propanoyloxymethyl]butyl 3-sulfanylpropanoate

2-[3-(5-trimethoxysilylpentanoylsulfanyl)propanoyloxymethyl]butyl 3-sulfanylpropanoate (PubChem CID 161382030) has the molecular formula C19H36O8S2Si and a molecular weight of 484.71 g/mol. Its IUPAC name is 2-[3-(5-trimethoxysilylpentanoylsulfanyl)propanoyloxymethyl]butyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name2-[3-(5-trimethoxysilylpentanoylsulfanyl)propanoyloxymethyl]butyl 3-sulfanylpropanoate
PubChem CID161382030
Molecular FormulaC19H36O8S2Si
Molecular Weight484.71 g/mol
Exact Mass484.16
IUPAC Name2-[3-(5-trimethoxysilylpentanoylsulfanyl)propanoyloxymethyl]butyl 3-sulfanylpropanoate
SMILESCCC(COC(=O)CCS)COC(=O)CCSC(=O)CCCC[Si](OC)(OC)OC
InChIInChI=1S/C19H36O8S2Si/c1-5-16(14-26-17(20)9-11-28)15-27-18(21)10-12-29-19(22)8-6-7-13-30(23-2,24-3)25-4/h16,28H,5-15H2,1-4H3
InChIKeySJNGRXGHEFGXNT-UHFFFAOYSA-N
XLogP3.12
TPSA97.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.71
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
[2-[[2,2-bis(3-sulfanylpropanoyloxymethyl)-3-[3-(3-trimethoxysilylpropylcarbamoylsulfanyl)propanoyloxy]propoxy]methyl]-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 140661206
S-(3-trimethoxysilylpropyl) butanethioate
CID 86045035
CID 173463299
CID 173463299
bis(2-ethylbutyl) butanedioate
CID 87567542
2-ethylhexyl 6-sulfanylhexanoate
CID 155738868
[5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate
CID 14345371
[2-(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propyl] 5-trimethoxysilylpentanoate
CID 158909029
2-ethylbutyl hexanoate;formaldehyde
CID 156639908
2-ethoxyethyl 5-trimethoxysilylpentanoate
CID 158197775
10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
CID 122647751
3-sulfanylpropanoic acid;3-trimethoxysilylpropane-1-thiol
CID 88693959

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-trimethoxysilylpentanoylsulfanyl)propanoyloxymethyl]butyl 3-sulfanylpropanoate?
The IUPAC name of 2-[3-(5-trimethoxysilylpentanoylsulfanyl)propanoyloxymethyl]butyl 3-sulfanylpropanoate (CID 161382030) is 2-[3-(5-trimethoxysilylpentanoylsulfanyl)propanoyloxymethyl]butyl 3-sulfanylpropanoate.
What is the SMILES notation for 2-[3-(5-trimethoxysilylpentanoylsulfanyl)propanoyloxymethyl]butyl 3-sulfanylpropanoate?
The canonical SMILES for 2-[3-(5-trimethoxysilylpentanoylsulfanyl)propanoyloxymethyl]butyl 3-sulfanylpropanoate is CCC(COC(=O)CCS)COC(=O)CCSC(=O)CCCC[Si](OC)(OC)OC.
What is the InChIKey of 2-[3-(5-trimethoxysilylpentanoylsulfanyl)propanoyloxymethyl]butyl 3-sulfanylpropanoate?
The InChIKey is SJNGRXGHEFGXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O8S2Si/c1-5-16(14-26-17(20)9-11-28)15-27-18(21)10-12-29-19(22)8-6-7-13-30(23-2,24-3)25-4/h16,28H,5-15H2,1-4H3.
What are the key properties of 2-[3-(5-trimethoxysilylpentanoylsulfanyl)propanoyloxymethyl]butyl 3-sulfanylpropanoate?
2-[3-(5-trimethoxysilylpentanoylsulfanyl)propanoyloxymethyl]butyl 3-sulfanylpropanoate has a molecular weight of 484.71 g/mol, XLogP of 3.12, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-trimethoxysilylpentanoylsulfanyl)propanoyloxymethyl]butyl 3-sulfanylpropanoate is sourced from PubChem (CID 161382030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).