O-[1-(1-butoxypropan-2-yloxy)-3-sulfanylpropan-2-yl] N-butyl-N-(3-trimethoxysilylpropyl)carbamothioate

C21H45NO6S2Si — CID 162502894

IUPACO-[1-(1-butoxypropan-2-yloxy)-3-sulfanylpropan-2-yl] N-butyl-N-(3-trimethoxysilylpropyl)carbamothioate
SMILESCCCCOCC(C)OCC(CS)OC(=S)N(CCCC)CCC[Si](OC)(OC)OC
InChIInChI=1S/C21H45NO6S2Si/c1-7-9-12-22(13-11-15-31(23-4,24-5)25-6)21(30)28-20(18-29)17-27-19(3)16-26-14-10-8-2/h19-20,29H,7-18H2,1-6H3
InChIKeyJXAXZJVHWURXOS-UHFFFAOYSA-N
MW499.81 g/mol
LogP4.18
Rot. Bonds20

About O-[1-(1-butoxypropan-2-yloxy)-3-sulfanylpropan-2-yl] N-butyl-N-(3-trimethoxysilylpropyl)carbamothioate

O-[1-(1-butoxypropan-2-yloxy)-3-sulfanylpropan-2-yl] N-butyl-N-(3-trimethoxysilylpropyl)carbamothioate (PubChem CID 162502894) has the molecular formula C21H45NO6S2Si and a molecular weight of 499.81 g/mol. Its IUPAC name is O-[1-(1-butoxypropan-2-yloxy)-3-sulfanylpropan-2-yl] N-butyl-N-(3-trimethoxysilylpropyl)carbamothioate.

Molecular Properties

Compound NameO-[1-(1-butoxypropan-2-yloxy)-3-sulfanylpropan-2-yl] N-butyl-N-(3-trimethoxysilylpropyl)carbamothioate
PubChem CID162502894
Molecular FormulaC21H45NO6S2Si
Molecular Weight499.81 g/mol
Exact Mass499.25
IUPAC NameO-[1-(1-butoxypropan-2-yloxy)-3-sulfanylpropan-2-yl] N-butyl-N-(3-trimethoxysilylpropyl)carbamothioate
SMILESCCCCOCC(C)OCC(CS)OC(=S)N(CCCC)CCC[Si](OC)(OC)OC
InChIInChI=1S/C21H45NO6S2Si/c1-7-9-12-22(13-11-15-31(23-4,24-5)25-6)21(30)28-20(18-29)17-27-19(3)16-26-14-10-8-2/h19-20,29H,7-18H2,1-6H3
InChIKeyJXAXZJVHWURXOS-UHFFFAOYSA-N
XLogP4.18
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.81
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

1-O,4-O-bis[1-sulfanyl-3-(3-trimethoxysilylpropoxy)propan-2-yl] piperazine-1,4-dicarbothioate
CID 101373824
3-(2-ethoxypropoxy)propyl-trimethoxysilane
CID 141066009
1-(1-butoxypropan-2-yloxy)propan-2-ol;1-(1-methoxypropan-2-yloxy)propan-2-ol
CID 88546913
1-(1-butoxypropan-2-yloxy)-2-ethoxybutane
CID 157107296
1-[2-(2-hydroperoxyethoxy)propoxy]butane
CID 87604055
1-(1-hexoxypropan-2-yloxy)propan-2-ol
CID 22182175
1-[2-(2-decoxypropoxy)propoxy]decane
CID 19693399
1-[1-[1-[1-(1-hexoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]decane
CID 150016958
3-[1-[3-[dimethoxy(methyl)silyl]propoxy]propan-2-yloxy]propyl-dimethoxy-methylsilane;triethoxy-[3-[2-(3-triethoxysilylpropoxy)ethoxy]propyl]silane
CID 160651354
1-[1-(1-heptoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol
CID 90302179
1-[1-[1-(1-butoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yl prop-2-enoate
CID 21458420
1-(2-hexoxypropoxy)hexane
CID 71353992

Frequently Asked Questions

What is the IUPAC name of O-[1-(1-butoxypropan-2-yloxy)-3-sulfanylpropan-2-yl] N-butyl-N-(3-trimethoxysilylpropyl)carbamothioate?
The IUPAC name of O-[1-(1-butoxypropan-2-yloxy)-3-sulfanylpropan-2-yl] N-butyl-N-(3-trimethoxysilylpropyl)carbamothioate (CID 162502894) is O-[1-(1-butoxypropan-2-yloxy)-3-sulfanylpropan-2-yl] N-butyl-N-(3-trimethoxysilylpropyl)carbamothioate.
What is the SMILES notation for O-[1-(1-butoxypropan-2-yloxy)-3-sulfanylpropan-2-yl] N-butyl-N-(3-trimethoxysilylpropyl)carbamothioate?
The canonical SMILES for O-[1-(1-butoxypropan-2-yloxy)-3-sulfanylpropan-2-yl] N-butyl-N-(3-trimethoxysilylpropyl)carbamothioate is CCCCOCC(C)OCC(CS)OC(=S)N(CCCC)CCC[Si](OC)(OC)OC.
What is the InChIKey of O-[1-(1-butoxypropan-2-yloxy)-3-sulfanylpropan-2-yl] N-butyl-N-(3-trimethoxysilylpropyl)carbamothioate?
The InChIKey is JXAXZJVHWURXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO6S2Si/c1-7-9-12-22(13-11-15-31(23-4,24-5)25-6)21(30)28-20(18-29)17-27-19(3)16-26-14-10-8-2/h19-20,29H,7-18H2,1-6H3.
What are the key properties of O-[1-(1-butoxypropan-2-yloxy)-3-sulfanylpropan-2-yl] N-butyl-N-(3-trimethoxysilylpropyl)carbamothioate?
O-[1-(1-butoxypropan-2-yloxy)-3-sulfanylpropan-2-yl] N-butyl-N-(3-trimethoxysilylpropyl)carbamothioate has a molecular weight of 499.81 g/mol, XLogP of 4.18, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-(1-butoxypropan-2-yloxy)-3-sulfanylpropan-2-yl] N-butyl-N-(3-trimethoxysilylpropyl)carbamothioate is sourced from PubChem (CID 162502894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).