3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate

C24H44O5S6Si — CID 58066845

IUPAC3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate
SMILESCCCSC(=S)SC(C)(C)C(=O)OCCCO[Si](C)(C)CCCOC(=O)C(C)(C)SC(=S)SCCC
InChIInChI=1S/C24H44O5S6Si/c1-9-16-32-21(30)34-23(3,4)19(25)27-13-11-15-29-36(7,8)18-12-14-28-20(26)24(5,6)35-22(31)33-17-10-2/h9-18H2,1-8H3
InChIKeyPUQVYSLIJXYRDE-UHFFFAOYSA-N
MW633.10 g/mol
LogP7.95
Rot. Bonds17

About 3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate

3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate (PubChem CID 58066845) has the molecular formula C24H44O5S6Si and a molecular weight of 633.10 g/mol. Its IUPAC name is 3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate.

Molecular Properties

Compound Name3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate
PubChem CID58066845
Molecular FormulaC24H44O5S6Si
Molecular Weight633.10 g/mol
Exact Mass632.13
IUPAC Name3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate
SMILESCCCSC(=S)SC(C)(C)C(=O)OCCCO[Si](C)(C)CCCOC(=O)C(C)(C)SC(=S)SCCC
InChIInChI=1S/C24H44O5S6Si/c1-9-16-32-21(30)34-23(3,4)19(25)27-13-11-15-29-36(7,8)18-12-14-28-20(26)24(5,6)35-22(31)33-17-10-2/h9-18H2,1-8H3
InChIKeyPUQVYSLIJXYRDE-UHFFFAOYSA-N
XLogP7.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.10
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 121242326
but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 98239886
7-[dimethyl-(6-methyl-5-oxo-6-propylsulfanylcarbothioylsulfanylheptyl)silyl]oxysilyl-2-methyl-2-propylsulfanylcarbothioylsulfanylheptan-3-one
CID 158871331
hexyl 2-methyl-2-propylsulfanylpropanoate
CID 89362808
3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612070
2-[2-[2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoyl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate
CID 102404772
3-[butoxy(dimethyl)silyl]propyl prop-2-enoate
CID 142550479
2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate
CID 101494206
3-azidopropyl 2-methyl-2-tridecanethioylsulfanylpropanoate
CID 175570408
3-[methoxy(dimethyl)silyl]propyl 2-bromo-2-methylpropanoate
CID 59476731
2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 102174547
3-[3-[dimethyl(propoxy)silyl]propoxy]propyl 2-methylprop-2-enoate
CID 139816501

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate?
The IUPAC name of 3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate (CID 58066845) is 3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate.
What is the SMILES notation for 3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate?
The canonical SMILES for 3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate is CCCSC(=S)SC(C)(C)C(=O)OCCCO[Si](C)(C)CCCOC(=O)C(C)(C)SC(=S)SCCC.
What is the InChIKey of 3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate?
The InChIKey is PUQVYSLIJXYRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O5S6Si/c1-9-16-32-21(30)34-23(3,4)19(25)27-13-11-15-29-36(7,8)18-12-14-28-20(26)24(5,6)35-22(31)33-17-10-2/h9-18H2,1-8H3.
What are the key properties of 3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate?
3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate has a molecular weight of 633.10 g/mol, XLogP of 7.95, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate is sourced from PubChem (CID 58066845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).