7-[dimethyl-(6-methyl-5-oxo-6-propylsulfanylcarbothioylsulfanylheptyl)silyl]oxysilyl-2-methyl-2-propylsulfanylcarbothioylsulfanylheptan-3-one

C26H50O3S6Si2 — CID 158871331

IUPAC7-[dimethyl-(6-methyl-5-oxo-6-propylsulfanylcarbothioylsulfanylheptyl)silyl]oxysilyl-2-methyl-2-propylsulfanylcarbothioylsulfanylheptan-3-one
SMILESCCCSC(=S)SC(C)(C)C(=O)CCCC[SiH2]O[Si](C)(C)CCCCC(=O)C(C)(C)SC(=S)SCCC
InChIInChI=1S/C26H50O3S6Si2/c1-9-17-32-23(30)34-25(3,4)21(27)15-11-13-19-36-29-37(7,8)20-14-12-16-22(28)26(5,6)35-24(31)33-18-10-2/h9-20,36H2,1-8H3
InChIKeyVHWWADHICYADKG-UHFFFAOYSA-N
MW659.26 g/mol
LogP9.07
Rot. Bonds20

About 7-[dimethyl-(6-methyl-5-oxo-6-propylsulfanylcarbothioylsulfanylheptyl)silyl]oxysilyl-2-methyl-2-propylsulfanylcarbothioylsulfanylheptan-3-one

7-[dimethyl-(6-methyl-5-oxo-6-propylsulfanylcarbothioylsulfanylheptyl)silyl]oxysilyl-2-methyl-2-propylsulfanylcarbothioylsulfanylheptan-3-one (PubChem CID 158871331) has the molecular formula C26H50O3S6Si2 and a molecular weight of 659.26 g/mol. Its IUPAC name is 7-[dimethyl-(6-methyl-5-oxo-6-propylsulfanylcarbothioylsulfanylheptyl)silyl]oxysilyl-2-methyl-2-propylsulfanylcarbothioylsulfanylheptan-3-one.

Molecular Properties

Compound Name7-[dimethyl-(6-methyl-5-oxo-6-propylsulfanylcarbothioylsulfanylheptyl)silyl]oxysilyl-2-methyl-2-propylsulfanylcarbothioylsulfanylheptan-3-one
PubChem CID158871331
Molecular FormulaC26H50O3S6Si2
Molecular Weight659.26 g/mol
Exact Mass658.16
IUPAC Name7-[dimethyl-(6-methyl-5-oxo-6-propylsulfanylcarbothioylsulfanylheptyl)silyl]oxysilyl-2-methyl-2-propylsulfanylcarbothioylsulfanylheptan-3-one
SMILESCCCSC(=S)SC(C)(C)C(=O)CCCC[SiH2]O[Si](C)(C)CCCCC(=O)C(C)(C)SC(=S)SCCC
InChIInChI=1S/C26H50O3S6Si2/c1-9-17-32-23(30)34-25(3,4)21(27)15-11-13-19-36-29-37(7,8)20-14-12-16-22(28)26(5,6)35-24(31)33-18-10-2/h9-20,36H2,1-8H3
InChIKeyVHWWADHICYADKG-UHFFFAOYSA-N
XLogP9.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.26
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze 7-[dimethyl-(6-methyl-5-oxo-6-propylsulfanylcarbothioylsulfanylheptyl)silyl]oxysilyl-2-methyl-2-propylsulfanylcarbothioylsulfanylheptan-3-one with MolForge

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Related Compounds

3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate
CID 58066845
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile
CID 58338919
2,2-dimethyl-7-trimethylsilylheptan-3-one
CID 23525952
6-[bis[[5-carboxypentyl(dimethyl)silyl]oxysilyl]methylsilyloxy-dimethylsilyl]hexanoic acid
CID 159489769
S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate
CID 58534629
[hexyl(dimethyl)silyl] octadecanoate
CID 175031118
[4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
CID 89351220
14-[methoxy(dimethyl)silyl]tetradecan-4-one
CID 157055533
7-[dimethyl(octadecyl)silyl]heptanamide
CID 175975637
[5-amino-4-[3-[dimethyl(propan-2-yloxy)silyl]propylsulfanylcarbothioylsulfanyl]-1-hydroxy-2,4-dimethyl-5-oxo-2-propylpentoxy]methyl-trimethylazanium
CID 160953656

Frequently Asked Questions

What is the IUPAC name of 7-[dimethyl-(6-methyl-5-oxo-6-propylsulfanylcarbothioylsulfanylheptyl)silyl]oxysilyl-2-methyl-2-propylsulfanylcarbothioylsulfanylheptan-3-one?
The IUPAC name of 7-[dimethyl-(6-methyl-5-oxo-6-propylsulfanylcarbothioylsulfanylheptyl)silyl]oxysilyl-2-methyl-2-propylsulfanylcarbothioylsulfanylheptan-3-one (CID 158871331) is 7-[dimethyl-(6-methyl-5-oxo-6-propylsulfanylcarbothioylsulfanylheptyl)silyl]oxysilyl-2-methyl-2-propylsulfanylcarbothioylsulfanylheptan-3-one.
What is the SMILES notation for 7-[dimethyl-(6-methyl-5-oxo-6-propylsulfanylcarbothioylsulfanylheptyl)silyl]oxysilyl-2-methyl-2-propylsulfanylcarbothioylsulfanylheptan-3-one?
The canonical SMILES for 7-[dimethyl-(6-methyl-5-oxo-6-propylsulfanylcarbothioylsulfanylheptyl)silyl]oxysilyl-2-methyl-2-propylsulfanylcarbothioylsulfanylheptan-3-one is CCCSC(=S)SC(C)(C)C(=O)CCCC[SiH2]O[Si](C)(C)CCCCC(=O)C(C)(C)SC(=S)SCCC.
What is the InChIKey of 7-[dimethyl-(6-methyl-5-oxo-6-propylsulfanylcarbothioylsulfanylheptyl)silyl]oxysilyl-2-methyl-2-propylsulfanylcarbothioylsulfanylheptan-3-one?
The InChIKey is VHWWADHICYADKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O3S6Si2/c1-9-17-32-23(30)34-25(3,4)21(27)15-11-13-19-36-29-37(7,8)20-14-12-16-22(28)26(5,6)35-24(31)33-18-10-2/h9-20,36H2,1-8H3.
What are the key properties of 7-[dimethyl-(6-methyl-5-oxo-6-propylsulfanylcarbothioylsulfanylheptyl)silyl]oxysilyl-2-methyl-2-propylsulfanylcarbothioylsulfanylheptan-3-one?
7-[dimethyl-(6-methyl-5-oxo-6-propylsulfanylcarbothioylsulfanylheptyl)silyl]oxysilyl-2-methyl-2-propylsulfanylcarbothioylsulfanylheptan-3-one has a molecular weight of 659.26 g/mol, XLogP of 9.07, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[dimethyl-(6-methyl-5-oxo-6-propylsulfanylcarbothioylsulfanylheptyl)silyl]oxysilyl-2-methyl-2-propylsulfanylcarbothioylsulfanylheptan-3-one is sourced from PubChem (CID 158871331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).