[methyl-bis(trimethylsilyloxy)silyl] 2-(benzenecarbonothioylsulfanyl)-4-isocyano-2,4-dimethylpentanoate

C22H37NO4S2Si3 — CID 123689881

IUPAC[methyl-bis(trimethylsilyloxy)silyl] 2-(benzenecarbonothioylsulfanyl)-4-isocyano-2,4-dimethylpentanoate
SMILES[C-]#[N+]C(C)(C)CC(C)(SC(=S)c1ccccc1)C(=O)O[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C22H37NO4S2Si3/c1-21(2,23-4)17-22(3,29-19(28)18-15-13-12-14-16-18)20(24)25-32(11,26-30(5,6)7)27-31(8,9)10/h12-16H,17H2,1-3,5-11H3
InChIKeySORRIFAIGLLKLS-UHFFFAOYSA-N
MW527.93 g/mol
LogP6.76
Rot. Bonds10

About [methyl-bis(trimethylsilyloxy)silyl] 2-(benzenecarbonothioylsulfanyl)-4-isocyano-2,4-dimethylpentanoate

[methyl-bis(trimethylsilyloxy)silyl] 2-(benzenecarbonothioylsulfanyl)-4-isocyano-2,4-dimethylpentanoate (PubChem CID 123689881) has the molecular formula C22H37NO4S2Si3 and a molecular weight of 527.93 g/mol. Its IUPAC name is [methyl-bis(trimethylsilyloxy)silyl] 2-(benzenecarbonothioylsulfanyl)-4-isocyano-2,4-dimethylpentanoate.

Molecular Properties

Compound Name[methyl-bis(trimethylsilyloxy)silyl] 2-(benzenecarbonothioylsulfanyl)-4-isocyano-2,4-dimethylpentanoate
PubChem CID123689881
Molecular FormulaC22H37NO4S2Si3
Molecular Weight527.93 g/mol
Exact Mass527.15
IUPAC Name[methyl-bis(trimethylsilyloxy)silyl] 2-(benzenecarbonothioylsulfanyl)-4-isocyano-2,4-dimethylpentanoate
SMILES[C-]#[N+]C(C)(C)CC(C)(SC(=S)c1ccccc1)C(=O)O[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C22H37NO4S2Si3/c1-21(2,23-4)17-22(3,29-19(28)18-15-13-12-14-16-18)20(24)25-32(11,26-30(5,6)7)27-31(8,9)10/h12-16H,17H2,1-3,5-11H3
InChIKeySORRIFAIGLLKLS-UHFFFAOYSA-N
XLogP6.76
TPSA49.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.93
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 144720077
2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium
CID 132838605
2,3,3-trimethylbutan-2-yl benzenecarbodithioate
CID 59257508
1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate
CID 126608950
2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate
CID 59819125
[3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate
CID 177090643
O-ethyl phenacylsulfanylmethanethioate
CID 3787768
(3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate
CID 87669715
7-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(2-hydroxyethyldisulfanyl)ethyl] 2-(benzenecarbonothioylsulfanyl)-4-cyano-2,4-dimethylheptanedioate
CID 139213577
S-(benzenecarbonothioyl) ethanethioate
CID 12719718
[3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate
CID 102283188
S-(benzenecarbonothioyl) propanethioate
CID 155123934

Frequently Asked Questions

What is the IUPAC name of [methyl-bis(trimethylsilyloxy)silyl] 2-(benzenecarbonothioylsulfanyl)-4-isocyano-2,4-dimethylpentanoate?
The IUPAC name of [methyl-bis(trimethylsilyloxy)silyl] 2-(benzenecarbonothioylsulfanyl)-4-isocyano-2,4-dimethylpentanoate (CID 123689881) is [methyl-bis(trimethylsilyloxy)silyl] 2-(benzenecarbonothioylsulfanyl)-4-isocyano-2,4-dimethylpentanoate.
What is the SMILES notation for [methyl-bis(trimethylsilyloxy)silyl] 2-(benzenecarbonothioylsulfanyl)-4-isocyano-2,4-dimethylpentanoate?
The canonical SMILES for [methyl-bis(trimethylsilyloxy)silyl] 2-(benzenecarbonothioylsulfanyl)-4-isocyano-2,4-dimethylpentanoate is [C-]#[N+]C(C)(C)CC(C)(SC(=S)c1ccccc1)C(=O)O[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of [methyl-bis(trimethylsilyloxy)silyl] 2-(benzenecarbonothioylsulfanyl)-4-isocyano-2,4-dimethylpentanoate?
The InChIKey is SORRIFAIGLLKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4S2Si3/c1-21(2,23-4)17-22(3,29-19(28)18-15-13-12-14-16-18)20(24)25-32(11,26-30(5,6)7)27-31(8,9)10/h12-16H,17H2,1-3,5-11H3.
What are the key properties of [methyl-bis(trimethylsilyloxy)silyl] 2-(benzenecarbonothioylsulfanyl)-4-isocyano-2,4-dimethylpentanoate?
[methyl-bis(trimethylsilyloxy)silyl] 2-(benzenecarbonothioylsulfanyl)-4-isocyano-2,4-dimethylpentanoate has a molecular weight of 527.93 g/mol, XLogP of 6.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-bis(trimethylsilyloxy)silyl] 2-(benzenecarbonothioylsulfanyl)-4-isocyano-2,4-dimethylpentanoate is sourced from PubChem (CID 123689881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).