4-[[4-[(2-dodecyl-4,4,6-trimethyl-1,3,2-dioxasilinan-2-yl)oxy]-2-methylpentan-2-yl]oxy-dimethylsilyl]butane-1-thiol

C30H64O4SSi2 — CID 87093002

IUPAC4-[[4-[(2-dodecyl-4,4,6-trimethyl-1,3,2-dioxasilinan-2-yl)oxy]-2-methylpentan-2-yl]oxy-dimethylsilyl]butane-1-thiol
SMILESCCCCCCCCCCCC[Si]1(OC(C)CC(C)(C)O[Si](C)(C)CCCCS)OC(C)CC(C)(C)O1
InChIInChI=1S/C30H64O4SSi2/c1-10-11-12-13-14-15-16-17-18-20-24-37(32-28(3)26-30(6,7)34-37)31-27(2)25-29(4,5)33-36(8,9)23-21-19-22-35/h27-28,35H,10-26H2,1-9H3
InChIKeyWDJZSIRQSFIWKR-UHFFFAOYSA-N
MW577.08 g/mol
LogP9.96
Rot. Bonds21

About 4-[[4-[(2-dodecyl-4,4,6-trimethyl-1,3,2-dioxasilinan-2-yl)oxy]-2-methylpentan-2-yl]oxy-dimethylsilyl]butane-1-thiol

4-[[4-[(2-dodecyl-4,4,6-trimethyl-1,3,2-dioxasilinan-2-yl)oxy]-2-methylpentan-2-yl]oxy-dimethylsilyl]butane-1-thiol (PubChem CID 87093002) has the molecular formula C30H64O4SSi2 and a molecular weight of 577.08 g/mol. Its IUPAC name is 4-[[4-[(2-dodecyl-4,4,6-trimethyl-1,3,2-dioxasilinan-2-yl)oxy]-2-methylpentan-2-yl]oxy-dimethylsilyl]butane-1-thiol.

Molecular Properties

Compound Name4-[[4-[(2-dodecyl-4,4,6-trimethyl-1,3,2-dioxasilinan-2-yl)oxy]-2-methylpentan-2-yl]oxy-dimethylsilyl]butane-1-thiol
PubChem CID87093002
Molecular FormulaC30H64O4SSi2
Molecular Weight577.08 g/mol
Exact Mass576.41
IUPAC Name4-[[4-[(2-dodecyl-4,4,6-trimethyl-1,3,2-dioxasilinan-2-yl)oxy]-2-methylpentan-2-yl]oxy-dimethylsilyl]butane-1-thiol
SMILESCCCCCCCCCCCC[Si]1(OC(C)CC(C)(C)O[Si](C)(C)CCCCS)OC(C)CC(C)(C)O1
InChIInChI=1S/C30H64O4SSi2/c1-10-11-12-13-14-15-16-17-18-20-24-37(32-28(3)26-30(6,7)34-37)31-27(2)25-29(4,5)33-36(8,9)23-21-19-22-35/h27-28,35H,10-26H2,1-9H3
InChIKeyWDJZSIRQSFIWKR-UHFFFAOYSA-N
XLogP9.96
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-dodecyl-4,4,6-trimethyl-1,3,2-dioxasilinan-2-yl)oxy]-2-methylpentan-2-yl]oxy-dimethylsilyl]butane-1-thiol?
The IUPAC name of 4-[[4-[(2-dodecyl-4,4,6-trimethyl-1,3,2-dioxasilinan-2-yl)oxy]-2-methylpentan-2-yl]oxy-dimethylsilyl]butane-1-thiol (CID 87093002) is 4-[[4-[(2-dodecyl-4,4,6-trimethyl-1,3,2-dioxasilinan-2-yl)oxy]-2-methylpentan-2-yl]oxy-dimethylsilyl]butane-1-thiol.
What is the SMILES notation for 4-[[4-[(2-dodecyl-4,4,6-trimethyl-1,3,2-dioxasilinan-2-yl)oxy]-2-methylpentan-2-yl]oxy-dimethylsilyl]butane-1-thiol?
The canonical SMILES for 4-[[4-[(2-dodecyl-4,4,6-trimethyl-1,3,2-dioxasilinan-2-yl)oxy]-2-methylpentan-2-yl]oxy-dimethylsilyl]butane-1-thiol is CCCCCCCCCCCC[Si]1(OC(C)CC(C)(C)O[Si](C)(C)CCCCS)OC(C)CC(C)(C)O1.
What is the InChIKey of 4-[[4-[(2-dodecyl-4,4,6-trimethyl-1,3,2-dioxasilinan-2-yl)oxy]-2-methylpentan-2-yl]oxy-dimethylsilyl]butane-1-thiol?
The InChIKey is WDJZSIRQSFIWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H64O4SSi2/c1-10-11-12-13-14-15-16-17-18-20-24-37(32-28(3)26-30(6,7)34-37)31-27(2)25-29(4,5)33-36(8,9)23-21-19-22-35/h27-28,35H,10-26H2,1-9H3.
What are the key properties of 4-[[4-[(2-dodecyl-4,4,6-trimethyl-1,3,2-dioxasilinan-2-yl)oxy]-2-methylpentan-2-yl]oxy-dimethylsilyl]butane-1-thiol?
4-[[4-[(2-dodecyl-4,4,6-trimethyl-1,3,2-dioxasilinan-2-yl)oxy]-2-methylpentan-2-yl]oxy-dimethylsilyl]butane-1-thiol has a molecular weight of 577.08 g/mol, XLogP of 9.96, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-dodecyl-4,4,6-trimethyl-1,3,2-dioxasilinan-2-yl)oxy]-2-methylpentan-2-yl]oxy-dimethylsilyl]butane-1-thiol is sourced from PubChem (CID 87093002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).