3-(dodecoxy-hexadecoxy-tetradecoxysilyl)-2-methylpropane-1-thiol

C46H96O3SSi — CID 87098809

IUPAC3-(dodecoxy-hexadecoxy-tetradecoxysilyl)-2-methylpropane-1-thiol
SMILESCCCCCCCCCCCCCCCCO[Si](CC(C)CS)(OCCCCCCCCCCCC)OCCCCCCCCCCCCCC
InChIInChI=1S/C46H96O3SSi/c1-5-8-11-14-17-20-23-25-26-28-31-34-37-40-43-49-51(45-46(4)44-50,47-41-38-35-32-29-22-19-16-13-10-7-3)48-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h46,50H,5-45H2,1-4H3
InChIKeyOSJRGWKRBHQKBV-UHFFFAOYSA-N
MW757.42 g/mol
LogP16.64
Rot. Bonds45

About 3-(dodecoxy-hexadecoxy-tetradecoxysilyl)-2-methylpropane-1-thiol

3-(dodecoxy-hexadecoxy-tetradecoxysilyl)-2-methylpropane-1-thiol (PubChem CID 87098809) has the molecular formula C46H96O3SSi and a molecular weight of 757.42 g/mol. Its IUPAC name is 3-(dodecoxy-hexadecoxy-tetradecoxysilyl)-2-methylpropane-1-thiol.

Molecular Properties

Compound Name3-(dodecoxy-hexadecoxy-tetradecoxysilyl)-2-methylpropane-1-thiol
PubChem CID87098809
Molecular FormulaC46H96O3SSi
Molecular Weight757.42 g/mol
Exact Mass756.68
IUPAC Name3-(dodecoxy-hexadecoxy-tetradecoxysilyl)-2-methylpropane-1-thiol
SMILESCCCCCCCCCCCCCCCCO[Si](CC(C)CS)(OCCCCCCCCCCCC)OCCCCCCCCCCCCCC
InChIInChI=1S/C46H96O3SSi/c1-5-8-11-14-17-20-23-25-26-28-31-34-37-40-43-49-51(45-46(4)44-50,47-41-38-35-32-29-22-19-16-13-10-7-3)48-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h46,50H,5-45H2,1-4H3
InChIKeyOSJRGWKRBHQKBV-UHFFFAOYSA-N
XLogP16.64
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.42
LogP ≤ 516.64
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-[dimethyl(tetradecoxy)silyl]-2-methylpropane-1-thiol
CID 22251042
2-methyl-3-trihexadecoxysilylpropan-1-amine
CID 87404816
tris(2-methylpropyl)-octoxysilane
CID 612111
3-trihexoxysilylpropane-1-thiol
CID 88832868
4-tridodecoxysilylbutane-2-thiol
CID 22227191
(2-methyl-3-thiophen-2-ylpropyl)-trioctadecoxysilane
CID 141094339
2-methylicosane-1-thiol
CID 87259428
2-methyldecane-1-thiol
CID 57124133
sulfane;bis(trioctoxy(propyl)silane)
CID 23217623
trichloro(hexoxy)silane
CID 524762
3-[didodecoxy(methyl)silyl]-2-methylpropan-1-amine
CID 87404887
nonyl tripentyl silicate
CID 141280747

Frequently Asked Questions

What is the IUPAC name of 3-(dodecoxy-hexadecoxy-tetradecoxysilyl)-2-methylpropane-1-thiol?
The IUPAC name of 3-(dodecoxy-hexadecoxy-tetradecoxysilyl)-2-methylpropane-1-thiol (CID 87098809) is 3-(dodecoxy-hexadecoxy-tetradecoxysilyl)-2-methylpropane-1-thiol.
What is the SMILES notation for 3-(dodecoxy-hexadecoxy-tetradecoxysilyl)-2-methylpropane-1-thiol?
The canonical SMILES for 3-(dodecoxy-hexadecoxy-tetradecoxysilyl)-2-methylpropane-1-thiol is CCCCCCCCCCCCCCCCO[Si](CC(C)CS)(OCCCCCCCCCCCC)OCCCCCCCCCCCCCC.
What is the InChIKey of 3-(dodecoxy-hexadecoxy-tetradecoxysilyl)-2-methylpropane-1-thiol?
The InChIKey is OSJRGWKRBHQKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H96O3SSi/c1-5-8-11-14-17-20-23-25-26-28-31-34-37-40-43-49-51(45-46(4)44-50,47-41-38-35-32-29-22-19-16-13-10-7-3)48-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h46,50H,5-45H2,1-4H3.
What are the key properties of 3-(dodecoxy-hexadecoxy-tetradecoxysilyl)-2-methylpropane-1-thiol?
3-(dodecoxy-hexadecoxy-tetradecoxysilyl)-2-methylpropane-1-thiol has a molecular weight of 757.42 g/mol, XLogP of 16.64, 45 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dodecoxy-hexadecoxy-tetradecoxysilyl)-2-methylpropane-1-thiol is sourced from PubChem (CID 87098809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).