sodium;[4-(chloromethyl)phenyl]-trimethoxysilane;N,N-diethylcarbamodithioate;(4-trimethoxysilylphenyl)methyl N,N-diethylcarbamodithioate

C30H50ClN2NaO6S4Si2 — CID 157136706

IUPACsodium;[4-(chloromethyl)phenyl]-trimethoxysilane;N,N-diethylcarbamodithioate;(4-trimethoxysilylphenyl)methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1ccc([Si](OC)(OC)OC)cc1.CCN(CC)C(=S)[S-].CO[Si](OC)(OC)c1ccc(CCl)cc1.[Na+]
InChIInChI=1S/C15H25NO3S2Si.C10H15ClO3Si.C5H11NS2.Na/c1-6-16(7-2)15(20)21-12-13-8-10-14(11-9-13)22(17-3,18-4)19-5;1-12-15(13-2,14-3)10-6-4-9(8-11)5-7-10;1-3-6(4-2)5(7)8;/h8-11H,6-7,12H2,1-5H3;4-7H,8H2,1-3H3;3-4H2,1-2H3,(H,7,8);/q;;;+1/p-1
InChIKeyAJSBKZRBLJGORM-UHFFFAOYSA-M
MW777.62 g/mol
LogP2.31
Rot. Bonds15

About sodium;[4-(chloromethyl)phenyl]-trimethoxysilane;N,N-diethylcarbamodithioate;(4-trimethoxysilylphenyl)methyl N,N-diethylcarbamodithioate

sodium;[4-(chloromethyl)phenyl]-trimethoxysilane;N,N-diethylcarbamodithioate;(4-trimethoxysilylphenyl)methyl N,N-diethylcarbamodithioate (PubChem CID 157136706) has the molecular formula C30H50ClN2NaO6S4Si2 and a molecular weight of 777.62 g/mol. Its IUPAC name is sodium;[4-(chloromethyl)phenyl]-trimethoxysilane;N,N-diethylcarbamodithioate;(4-trimethoxysilylphenyl)methyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Namesodium;[4-(chloromethyl)phenyl]-trimethoxysilane;N,N-diethylcarbamodithioate;(4-trimethoxysilylphenyl)methyl N,N-diethylcarbamodithioate
PubChem CID157136706
Molecular FormulaC30H50ClN2NaO6S4Si2
Molecular Weight777.62 g/mol
Exact Mass776.17
IUPAC Namesodium;[4-(chloromethyl)phenyl]-trimethoxysilane;N,N-diethylcarbamodithioate;(4-trimethoxysilylphenyl)methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1ccc([Si](OC)(OC)OC)cc1.CCN(CC)C(=S)[S-].CO[Si](OC)(OC)c1ccc(CCl)cc1.[Na+]
InChIInChI=1S/C15H25NO3S2Si.C10H15ClO3Si.C5H11NS2.Na/c1-6-16(7-2)15(20)21-12-13-8-10-14(11-9-13)22(17-3,18-4)19-5;1-12-15(13-2,14-3)10-6-4-9(8-11)5-7-10;1-3-6(4-2)5(7)8;/h8-11H,6-7,12H2,1-5H3;4-7H,8H2,1-3H3;3-4H2,1-2H3,(H,7,8);/q;;;+1/p-1
InChIKeyAJSBKZRBLJGORM-UHFFFAOYSA-M
XLogP2.31
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500777.62
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

[4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate
CID 110005187
sodium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;N,N-diethylcarbamodithioate;(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate
CID 160963772
[4-(chloromethyl)phenyl]-[[4-(chloromethyl)phenyl]-[[4-(chloromethyl)phenyl]-[[4-(chloromethyl)phenyl]-[[4-(chloromethyl)phenyl]-[[4-(chloromethyl)phenyl]-dimethoxysilyl]oxy-methoxysilyl]oxy-methoxysilyl]oxy-methoxysilyl]oxy-methoxysilyl]oxy-dimethoxysilane;trichloro-[4-(chloromethyl)phenyl]silane
CID 159128159
N,N-diethylcarbamodithioate
CID 28343
CID 159227152
CID 159227152
(2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate
CID 100985282
trimethoxy-(4-prop-2-enylphenyl)silane
CID 66685892
methyl (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoate;propane
CID 142514357
CID 171395735
CID 171395735
CID 19880505
CID 19880505
tris(N,N-diethylcarbamodithioate);ruthenium(3+)
CID 101036652
sodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene
CID 154941220

Frequently Asked Questions

What is the IUPAC name of sodium;[4-(chloromethyl)phenyl]-trimethoxysilane;N,N-diethylcarbamodithioate;(4-trimethoxysilylphenyl)methyl N,N-diethylcarbamodithioate?
The IUPAC name of sodium;[4-(chloromethyl)phenyl]-trimethoxysilane;N,N-diethylcarbamodithioate;(4-trimethoxysilylphenyl)methyl N,N-diethylcarbamodithioate (CID 157136706) is sodium;[4-(chloromethyl)phenyl]-trimethoxysilane;N,N-diethylcarbamodithioate;(4-trimethoxysilylphenyl)methyl N,N-diethylcarbamodithioate.
What is the SMILES notation for sodium;[4-(chloromethyl)phenyl]-trimethoxysilane;N,N-diethylcarbamodithioate;(4-trimethoxysilylphenyl)methyl N,N-diethylcarbamodithioate?
The canonical SMILES for sodium;[4-(chloromethyl)phenyl]-trimethoxysilane;N,N-diethylcarbamodithioate;(4-trimethoxysilylphenyl)methyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCc1ccc([Si](OC)(OC)OC)cc1.CCN(CC)C(=S)[S-].CO[Si](OC)(OC)c1ccc(CCl)cc1.[Na+].
What is the InChIKey of sodium;[4-(chloromethyl)phenyl]-trimethoxysilane;N,N-diethylcarbamodithioate;(4-trimethoxysilylphenyl)methyl N,N-diethylcarbamodithioate?
The InChIKey is AJSBKZRBLJGORM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H25NO3S2Si.C10H15ClO3Si.C5H11NS2.Na/c1-6-16(7-2)15(20)21-12-13-8-10-14(11-9-13)22(17-3,18-4)19-5;1-12-15(13-2,14-3)10-6-4-9(8-11)5-7-10;1-3-6(4-2)5(7)8;/h8-11H,6-7,12H2,1-5H3;4-7H,8H2,1-3H3;3-4H2,1-2H3,(H,7,8);/q;;;+1/p-1.
What are the key properties of sodium;[4-(chloromethyl)phenyl]-trimethoxysilane;N,N-diethylcarbamodithioate;(4-trimethoxysilylphenyl)methyl N,N-diethylcarbamodithioate?
sodium;[4-(chloromethyl)phenyl]-trimethoxysilane;N,N-diethylcarbamodithioate;(4-trimethoxysilylphenyl)methyl N,N-diethylcarbamodithioate has a molecular weight of 777.62 g/mol, XLogP of 2.31, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[4-(chloromethyl)phenyl]-trimethoxysilane;N,N-diethylcarbamodithioate;(4-trimethoxysilylphenyl)methyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 157136706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).