3-trihexoxysilylpropane-1-thiol

C21H46O3SSi — CID 88832868

IUPAC3-trihexoxysilylpropane-1-thiol
SMILESCCCCCCO[Si](CCCS)(OCCCCCC)OCCCCCC
InChIInChI=1S/C21H46O3SSi/c1-4-7-10-13-17-22-26(21-16-20-25,23-18-14-11-8-5-2)24-19-15-12-9-6-3/h25H,4-21H2,1-3H3
InChIKeyIKHBLTBGHGGMAY-UHFFFAOYSA-N
MW406.75 g/mol
LogP7.04
Rot. Bonds21

About 3-trihexoxysilylpropane-1-thiol

3-trihexoxysilylpropane-1-thiol (PubChem CID 88832868) has the molecular formula C21H46O3SSi and a molecular weight of 406.75 g/mol. Its IUPAC name is 3-trihexoxysilylpropane-1-thiol.

Molecular Properties

Compound Name3-trihexoxysilylpropane-1-thiol
PubChem CID88832868
Molecular FormulaC21H46O3SSi
Molecular Weight406.75 g/mol
Exact Mass406.29
IUPAC Name3-trihexoxysilylpropane-1-thiol
SMILESCCCCCCO[Si](CCCS)(OCCCCCC)OCCCCCC
InChIInChI=1S/C21H46O3SSi/c1-4-7-10-13-17-22-26(21-16-20-25,23-18-14-11-8-5-2)24-19-15-12-9-6-3/h25H,4-21H2,1-3H3
InChIKeyIKHBLTBGHGGMAY-UHFFFAOYSA-N
XLogP7.04
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.75
LogP ≤ 57.04
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

3-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol
CID 162233058
3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol
CID 160526731
3-trihexadecoxysilylpropan-1-amine
CID 87405617
sulfane;bis(trioctoxy(propyl)silane)
CID 23217623
6-tripentoxysilylhexan-1-amine
CID 152508476
3-[bis[2-(didodecylamino)ethoxy]-ethoxysilyl]propane-1-thiol
CID 159134516
hexadecyl(tripropoxy)silane
CID 22228651
icosyl(tripropoxy)silane
CID 141079291
trihexoxy(3-propoxypropyl)silane
CID 90222571
4-tridodecoxysilylbutane-2-thiol
CID 22227191
azane;3-triethoxysilylpropane-1-thiol
CID 174882567
tris[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]-[2-[tris[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]silyl]ethyl]silane
CID 86007695

Frequently Asked Questions

What is the IUPAC name of 3-trihexoxysilylpropane-1-thiol?
The IUPAC name of 3-trihexoxysilylpropane-1-thiol (CID 88832868) is 3-trihexoxysilylpropane-1-thiol.
What is the SMILES notation for 3-trihexoxysilylpropane-1-thiol?
The canonical SMILES for 3-trihexoxysilylpropane-1-thiol is CCCCCCO[Si](CCCS)(OCCCCCC)OCCCCCC.
What is the InChIKey of 3-trihexoxysilylpropane-1-thiol?
The InChIKey is IKHBLTBGHGGMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46O3SSi/c1-4-7-10-13-17-22-26(21-16-20-25,23-18-14-11-8-5-2)24-19-15-12-9-6-3/h25H,4-21H2,1-3H3.
What are the key properties of 3-trihexoxysilylpropane-1-thiol?
3-trihexoxysilylpropane-1-thiol has a molecular weight of 406.75 g/mol, XLogP of 7.04, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trihexoxysilylpropane-1-thiol is sourced from PubChem (CID 88832868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).