1-[didodecoxy(propyl)silyl]oxy-2-methyltetradecane-3-thiol

C42H88O3SSi — CID 87685285

IUPAC1-[didodecoxy(propyl)silyl]oxy-2-methyltetradecane-3-thiol
SMILESCCCCCCCCCCCCO[Si](CCC)(OCCCCCCCCCCCC)OCC(C)C(S)CCCCCCCCCCC
InChIInChI=1S/C42H88O3SSi/c1-6-10-13-16-19-22-25-28-31-34-37-43-47(39-9-4,44-38-35-32-29-26-23-20-17-14-11-7-2)45-40-41(5)42(46)36-33-30-27-24-21-18-15-12-8-3/h41-42,46H,6-40H2,1-5H3
InChIKeyBAGWFLURFDROAQ-UHFFFAOYSA-N
MW701.32 g/mol
LogP15.08
Rot. Bonds40

About 1-[didodecoxy(propyl)silyl]oxy-2-methyltetradecane-3-thiol

1-[didodecoxy(propyl)silyl]oxy-2-methyltetradecane-3-thiol (PubChem CID 87685285) has the molecular formula C42H88O3SSi and a molecular weight of 701.32 g/mol. Its IUPAC name is 1-[didodecoxy(propyl)silyl]oxy-2-methyltetradecane-3-thiol.

Molecular Properties

Compound Name1-[didodecoxy(propyl)silyl]oxy-2-methyltetradecane-3-thiol
PubChem CID87685285
Molecular FormulaC42H88O3SSi
Molecular Weight701.32 g/mol
Exact Mass700.62
IUPAC Name1-[didodecoxy(propyl)silyl]oxy-2-methyltetradecane-3-thiol
SMILESCCCCCCCCCCCCO[Si](CCC)(OCCCCCCCCCCCC)OCC(C)C(S)CCCCCCCCCCC
InChIInChI=1S/C42H88O3SSi/c1-6-10-13-16-19-22-25-28-31-34-37-43-47(39-9-4,44-38-35-32-29-26-23-20-17-14-11-7-2)45-40-41(5)42(46)36-33-30-27-24-21-18-15-12-8-3/h41-42,46H,6-40H2,1-5H3
InChIKeyBAGWFLURFDROAQ-UHFFFAOYSA-N
XLogP15.08
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.32
LogP ≤ 515.08
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

4-tridodecoxysilylbutane-2-thiol
CID 22227191
sulfane;bis(trioctoxy(propyl)silane)
CID 23217623
3-trihexadecoxysilylpropan-1-amine
CID 87405617
1-[bis[2-(dimethylamino)ethoxy]-octadecoxysilyl]decane-3-thiol
CID 158997670
3-trihexoxysilylpropane-1-thiol
CID 88832868
decyl-tris(2-methylpropoxy)silane
CID 163237532
(9S,10S)-octadecane-9,10-dithiol
CID 98118372
docosane-10,11-dithiol
CID 123269259
hexadecane-6,7-dithiol
CID 91163003
3-[tris(6-methylheptoxy)silyl]propan-1-amine
CID 141182036
6-tripentoxysilylhexan-1-amine
CID 152508476
3-(dodecoxy-hexadecoxy-tetradecoxysilyl)-2-methylpropane-1-thiol
CID 87098809

Frequently Asked Questions

What is the IUPAC name of 1-[didodecoxy(propyl)silyl]oxy-2-methyltetradecane-3-thiol?
The IUPAC name of 1-[didodecoxy(propyl)silyl]oxy-2-methyltetradecane-3-thiol (CID 87685285) is 1-[didodecoxy(propyl)silyl]oxy-2-methyltetradecane-3-thiol.
What is the SMILES notation for 1-[didodecoxy(propyl)silyl]oxy-2-methyltetradecane-3-thiol?
The canonical SMILES for 1-[didodecoxy(propyl)silyl]oxy-2-methyltetradecane-3-thiol is CCCCCCCCCCCCO[Si](CCC)(OCCCCCCCCCCCC)OCC(C)C(S)CCCCCCCCCCC.
What is the InChIKey of 1-[didodecoxy(propyl)silyl]oxy-2-methyltetradecane-3-thiol?
The InChIKey is BAGWFLURFDROAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H88O3SSi/c1-6-10-13-16-19-22-25-28-31-34-37-43-47(39-9-4,44-38-35-32-29-26-23-20-17-14-11-7-2)45-40-41(5)42(46)36-33-30-27-24-21-18-15-12-8-3/h41-42,46H,6-40H2,1-5H3.
What are the key properties of 1-[didodecoxy(propyl)silyl]oxy-2-methyltetradecane-3-thiol?
1-[didodecoxy(propyl)silyl]oxy-2-methyltetradecane-3-thiol has a molecular weight of 701.32 g/mol, XLogP of 15.08, 40 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[didodecoxy(propyl)silyl]oxy-2-methyltetradecane-3-thiol is sourced from PubChem (CID 87685285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).