S-carbamothioyl 5-triethoxysilylpentanethioate

C12H25NO4S2Si — CID 174921955

IUPACS-carbamothioyl 5-triethoxysilylpentanethioate
SMILESCCO[Si](CCCCC(=O)SC(N)=S)(OCC)OCC
InChIInChI=1S/C12H25NO4S2Si/c1-4-15-20(16-5-2,17-6-3)10-8-7-9-11(14)19-12(13)18/h4-10H2,1-3H3,(H2,13,18)
InChIKeyKUBFSQNFBNPMEB-UHFFFAOYSA-N
MW339.56 g/mol
LogP2.71
Rot. Bonds11

About S-carbamothioyl 5-triethoxysilylpentanethioate

S-carbamothioyl 5-triethoxysilylpentanethioate (PubChem CID 174921955) has the molecular formula C12H25NO4S2Si and a molecular weight of 339.56 g/mol. Its IUPAC name is S-carbamothioyl 5-triethoxysilylpentanethioate.

Molecular Properties

Compound NameS-carbamothioyl 5-triethoxysilylpentanethioate
PubChem CID174921955
Molecular FormulaC12H25NO4S2Si
Molecular Weight339.56 g/mol
Exact Mass339.10
IUPAC NameS-carbamothioyl 5-triethoxysilylpentanethioate
SMILESCCO[Si](CCCCC(=O)SC(N)=S)(OCC)OCC
InChIInChI=1S/C12H25NO4S2Si/c1-4-15-20(16-5-2,17-6-3)10-8-7-9-11(14)19-12(13)18/h4-10H2,1-3H3,(H2,13,18)
InChIKeyKUBFSQNFBNPMEB-UHFFFAOYSA-N
XLogP2.71
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.56
LogP ≤ 52.71
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1,9-bis(triethoxysilyl)nonan-5-one
CID 158928265
S-octanoyl octanethioate;triethoxy(propyl)silane
CID 175133378
18-triethoxysilyloctadecanoic acid
CID 87685990
11-triethoxysilylundecanoic acid
CID 22725829
30-triethoxysilyltriacontanoic acid
CID 87687022
8-triethoxysilyloctanethioic S-acid
CID 87672935
S-(5-triethoxysilylpentyl) icosanethioate
CID 175847845
S-(4-triethoxysilylbutyl) tetradecanethioate
CID 175847842
O-(3-triethoxysilylpropyl) carbamothioate
CID 175061210
S-(3-triethoxysilylpropyl) tetradecanethioate
CID 22026178
triethoxy(10-triethoxysilyldecyl)silane
CID 14439044
ethyl carbamate;3-triethoxysilylpropan-1-amine
CID 90205560

Frequently Asked Questions

What is the IUPAC name of S-carbamothioyl 5-triethoxysilylpentanethioate?
The IUPAC name of S-carbamothioyl 5-triethoxysilylpentanethioate (CID 174921955) is S-carbamothioyl 5-triethoxysilylpentanethioate.
What is the SMILES notation for S-carbamothioyl 5-triethoxysilylpentanethioate?
The canonical SMILES for S-carbamothioyl 5-triethoxysilylpentanethioate is CCO[Si](CCCCC(=O)SC(N)=S)(OCC)OCC.
What is the InChIKey of S-carbamothioyl 5-triethoxysilylpentanethioate?
The InChIKey is KUBFSQNFBNPMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S2Si/c1-4-15-20(16-5-2,17-6-3)10-8-7-9-11(14)19-12(13)18/h4-10H2,1-3H3,(H2,13,18).
What are the key properties of S-carbamothioyl 5-triethoxysilylpentanethioate?
S-carbamothioyl 5-triethoxysilylpentanethioate has a molecular weight of 339.56 g/mol, XLogP of 2.71, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-carbamothioyl 5-triethoxysilylpentanethioate is sourced from PubChem (CID 174921955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).