1-O,4-O-bis[1-sulfanyl-3-(3-trimethoxysilylpropoxy)propan-2-yl] piperazine-1,4-dicarbothioate

C24H50N2O10S4Si2 — CID 101373824

IUPAC1-O,4-O-bis[1-sulfanyl-3-(3-trimethoxysilylpropoxy)propan-2-yl] piperazine-1,4-dicarbothioate
SMILESCO[Si](CCCOCC(CS)OC(=S)N1CCN(C(=S)OC(CS)COCCC[Si](OC)(OC)OC)CC1)(OC)OC
InChIInChI=1S/C24H50N2O10S4Si2/c1-27-41(28-2,29-3)15-7-13-33-17-21(19-37)35-23(39)25-9-11-26(12-10-25)24(40)36-22(20-38)18-34-14-8-16-42(30-4,31-5)32-6/h21-22,37-38H,7-20H2,1-6H3
InChIKeyUTHYMEYMKPFZQE-UHFFFAOYSA-N
MW711.11 g/mol
LogP2.37
Rot. Bonds22

About 1-O,4-O-bis[1-sulfanyl-3-(3-trimethoxysilylpropoxy)propan-2-yl] piperazine-1,4-dicarbothioate

1-O,4-O-bis[1-sulfanyl-3-(3-trimethoxysilylpropoxy)propan-2-yl] piperazine-1,4-dicarbothioate (PubChem CID 101373824) has the molecular formula C24H50N2O10S4Si2 and a molecular weight of 711.11 g/mol. Its IUPAC name is 1-O,4-O-bis[1-sulfanyl-3-(3-trimethoxysilylpropoxy)propan-2-yl] piperazine-1,4-dicarbothioate.

Molecular Properties

Compound Name1-O,4-O-bis[1-sulfanyl-3-(3-trimethoxysilylpropoxy)propan-2-yl] piperazine-1,4-dicarbothioate
PubChem CID101373824
Molecular FormulaC24H50N2O10S4Si2
Molecular Weight711.11 g/mol
Exact Mass710.19
IUPAC Name1-O,4-O-bis[1-sulfanyl-3-(3-trimethoxysilylpropoxy)propan-2-yl] piperazine-1,4-dicarbothioate
SMILESCO[Si](CCCOCC(CS)OC(=S)N1CCN(C(=S)OC(CS)COCCC[Si](OC)(OC)OC)CC1)(OC)OC
InChIInChI=1S/C24H50N2O10S4Si2/c1-27-41(28-2,29-3)15-7-13-33-17-21(19-37)35-23(39)25-9-11-26(12-10-25)24(40)36-22(20-38)18-34-14-8-16-42(30-4,31-5)32-6/h21-22,37-38H,7-20H2,1-6H3
InChIKeyUTHYMEYMKPFZQE-UHFFFAOYSA-N
XLogP2.37
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.11
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-O,4-O-bis[1-sulfanyl-3-(3-trimethoxysilylpropoxy)propan-2-yl] piperazine-1,4-dicarbothioate with MolForge

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Related Compounds

O-[1-(1-butoxypropan-2-yloxy)-3-sulfanylpropan-2-yl] N-butyl-N-(3-trimethoxysilylpropyl)carbamothioate
CID 162502894
1-methoxypropane;1-methoxy-3-(3-trimethoxysilylpropoxy)propan-2-ol
CID 90896720
3-(2-ethoxypropoxy)propyl-trimethoxysilane
CID 141066009
1-(2,6-dimethylmorpholin-4-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol
CID 90015661
3-(fluoromethoxy)propyl-trimethoxysilane
CID 58238485
trimethoxy-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]silane
CID 155614579
1-(3-trimethoxysilylpropoxy)-3-[2-(3-trimethoxysilylpropylamino)ethylamino]propan-2-ol
CID 20741051
trimethoxy-[3-[2-(oxetan-2-yl)butoxy]propyl]silane
CID 67774203
1-[(3-ethyloxetan-3-yl)methoxy]-3-(3-trimethoxysilylpropoxy)propan-2-ol
CID 58830711
3-(3-trimethoxysilylpropoxy)propanal
CID 174937943
methane;2-methoxy-3-[3-[[2-[methoxy-bis(trimethylsilyloxy)silyl]ethyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]propan-1-ol
CID 160521997
[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate
CID 132837995

Frequently Asked Questions

What is the IUPAC name of 1-O,4-O-bis[1-sulfanyl-3-(3-trimethoxysilylpropoxy)propan-2-yl] piperazine-1,4-dicarbothioate?
The IUPAC name of 1-O,4-O-bis[1-sulfanyl-3-(3-trimethoxysilylpropoxy)propan-2-yl] piperazine-1,4-dicarbothioate (CID 101373824) is 1-O,4-O-bis[1-sulfanyl-3-(3-trimethoxysilylpropoxy)propan-2-yl] piperazine-1,4-dicarbothioate.
What is the SMILES notation for 1-O,4-O-bis[1-sulfanyl-3-(3-trimethoxysilylpropoxy)propan-2-yl] piperazine-1,4-dicarbothioate?
The canonical SMILES for 1-O,4-O-bis[1-sulfanyl-3-(3-trimethoxysilylpropoxy)propan-2-yl] piperazine-1,4-dicarbothioate is CO[Si](CCCOCC(CS)OC(=S)N1CCN(C(=S)OC(CS)COCCC[Si](OC)(OC)OC)CC1)(OC)OC.
What is the InChIKey of 1-O,4-O-bis[1-sulfanyl-3-(3-trimethoxysilylpropoxy)propan-2-yl] piperazine-1,4-dicarbothioate?
The InChIKey is UTHYMEYMKPFZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N2O10S4Si2/c1-27-41(28-2,29-3)15-7-13-33-17-21(19-37)35-23(39)25-9-11-26(12-10-25)24(40)36-22(20-38)18-34-14-8-16-42(30-4,31-5)32-6/h21-22,37-38H,7-20H2,1-6H3.
What are the key properties of 1-O,4-O-bis[1-sulfanyl-3-(3-trimethoxysilylpropoxy)propan-2-yl] piperazine-1,4-dicarbothioate?
1-O,4-O-bis[1-sulfanyl-3-(3-trimethoxysilylpropoxy)propan-2-yl] piperazine-1,4-dicarbothioate has a molecular weight of 711.11 g/mol, XLogP of 2.37, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,4-O-bis[1-sulfanyl-3-(3-trimethoxysilylpropoxy)propan-2-yl] piperazine-1,4-dicarbothioate is sourced from PubChem (CID 101373824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).