4-tridodecoxysilylbutane-2-thiol

C40H84O3SSi — CID 22227191

IUPAC4-tridodecoxysilylbutane-2-thiol
SMILESCCCCCCCCCCCCO[Si](CCC(C)S)(OCCCCCCCCCCCC)OCCCCCCCCCCCC
InChIInChI=1S/C40H84O3SSi/c1-5-8-11-14-17-20-23-26-29-32-36-41-45(39-35-40(4)44,42-37-33-30-27-24-21-18-15-12-9-6-2)43-38-34-31-28-25-22-19-16-13-10-7-3/h40,44H,5-39H2,1-4H3
InChIKeyDKBKJTMZGSLVJL-UHFFFAOYSA-N
MW673.26 g/mol
LogP14.45
Rot. Bonds39

About 4-tridodecoxysilylbutane-2-thiol

4-tridodecoxysilylbutane-2-thiol (PubChem CID 22227191) has the molecular formula C40H84O3SSi and a molecular weight of 673.26 g/mol. Its IUPAC name is 4-tridodecoxysilylbutane-2-thiol.

Molecular Properties

Compound Name4-tridodecoxysilylbutane-2-thiol
PubChem CID22227191
Molecular FormulaC40H84O3SSi
Molecular Weight673.26 g/mol
Exact Mass672.59
IUPAC Name4-tridodecoxysilylbutane-2-thiol
SMILESCCCCCCCCCCCCO[Si](CCC(C)S)(OCCCCCCCCCCCC)OCCCCCCCCCCCC
InChIInChI=1S/C40H84O3SSi/c1-5-8-11-14-17-20-23-26-29-32-36-41-45(39-35-40(4)44,42-37-33-30-27-24-21-18-15-12-9-6-2)43-38-34-31-28-25-22-19-16-13-10-7-3/h40,44H,5-39H2,1-4H3
InChIKeyDKBKJTMZGSLVJL-UHFFFAOYSA-N
XLogP14.45
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.26
LogP ≤ 514.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[didodecoxy(propyl)silyl]oxy-2-methyltetradecane-3-thiol
CID 87685285
sulfane;bis(trioctoxy(propyl)silane)
CID 23217623
1-[bis[2-(dimethylamino)ethoxy]-octadecoxysilyl]decane-3-thiol
CID 158997670
3-trihexoxysilylpropane-1-thiol
CID 88832868
3-trihexadecoxysilylpropan-1-amine
CID 87405617
4-hexoxybutane-2-thiol
CID 21429504
3-[heptoxy(dimethoxy)silyl]propane-1,1-diamine
CID 163213327
6-tripentoxysilylhexan-1-amine
CID 152508476
tributoxy(3-chlorooctyl)silane
CID 87204005
3-(dodecoxy-hexadecoxy-tetradecoxysilyl)-2-methylpropane-1-thiol
CID 87098809
trihexoxy(3-propoxypropyl)silane
CID 90222571
hexadecyl(tripropoxy)silane
CID 22228651

Frequently Asked Questions

What is the IUPAC name of 4-tridodecoxysilylbutane-2-thiol?
The IUPAC name of 4-tridodecoxysilylbutane-2-thiol (CID 22227191) is 4-tridodecoxysilylbutane-2-thiol.
What is the SMILES notation for 4-tridodecoxysilylbutane-2-thiol?
The canonical SMILES for 4-tridodecoxysilylbutane-2-thiol is CCCCCCCCCCCCO[Si](CCC(C)S)(OCCCCCCCCCCCC)OCCCCCCCCCCCC.
What is the InChIKey of 4-tridodecoxysilylbutane-2-thiol?
The InChIKey is DKBKJTMZGSLVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H84O3SSi/c1-5-8-11-14-17-20-23-26-29-32-36-41-45(39-35-40(4)44,42-37-33-30-27-24-21-18-15-12-9-6-2)43-38-34-31-28-25-22-19-16-13-10-7-3/h40,44H,5-39H2,1-4H3.
What are the key properties of 4-tridodecoxysilylbutane-2-thiol?
4-tridodecoxysilylbutane-2-thiol has a molecular weight of 673.26 g/mol, XLogP of 14.45, 39 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tridodecoxysilylbutane-2-thiol is sourced from PubChem (CID 22227191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).