3-[bis(2-methylpropoxy)methylsilyl]propane-1-thiol

C12H28O2SSi — CID 123821142

IUPAC3-[bis(2-methylpropoxy)methylsilyl]propane-1-thiol
SMILESCC(C)COC(OCC(C)C)[SiH2]CCCS
InChIInChI=1S/C12H28O2SSi/c1-10(2)8-13-12(14-9-11(3)4)16-7-5-6-15/h10-12,15H,5-9,16H2,1-4H3
InChIKeyJTVCAQKRGJCKHB-UHFFFAOYSA-N
MW264.51 g/mol
LogP2.52
Rot. Bonds10

About 3-[bis(2-methylpropoxy)methylsilyl]propane-1-thiol

3-[bis(2-methylpropoxy)methylsilyl]propane-1-thiol (PubChem CID 123821142) has the molecular formula C12H28O2SSi and a molecular weight of 264.51 g/mol. Its IUPAC name is 3-[bis(2-methylpropoxy)methylsilyl]propane-1-thiol.

Molecular Properties

Compound Name3-[bis(2-methylpropoxy)methylsilyl]propane-1-thiol
PubChem CID123821142
Molecular FormulaC12H28O2SSi
Molecular Weight264.51 g/mol
Exact Mass264.16
IUPAC Name3-[bis(2-methylpropoxy)methylsilyl]propane-1-thiol
SMILESCC(C)COC(OCC(C)C)[SiH2]CCCS
InChIInChI=1S/C12H28O2SSi/c1-10(2)8-13-12(14-9-11(3)4)16-7-5-6-15/h10-12,15H,5-9,16H2,1-4H3
InChIKeyJTVCAQKRGJCKHB-UHFFFAOYSA-N
XLogP2.52
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methylpropoxy)methylsilyl]propane-1-thiol?
The IUPAC name of 3-[bis(2-methylpropoxy)methylsilyl]propane-1-thiol (CID 123821142) is 3-[bis(2-methylpropoxy)methylsilyl]propane-1-thiol.
What is the SMILES notation for 3-[bis(2-methylpropoxy)methylsilyl]propane-1-thiol?
The canonical SMILES for 3-[bis(2-methylpropoxy)methylsilyl]propane-1-thiol is CC(C)COC(OCC(C)C)[SiH2]CCCS.
What is the InChIKey of 3-[bis(2-methylpropoxy)methylsilyl]propane-1-thiol?
The InChIKey is JTVCAQKRGJCKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O2SSi/c1-10(2)8-13-12(14-9-11(3)4)16-7-5-6-15/h10-12,15H,5-9,16H2,1-4H3.
What are the key properties of 3-[bis(2-methylpropoxy)methylsilyl]propane-1-thiol?
3-[bis(2-methylpropoxy)methylsilyl]propane-1-thiol has a molecular weight of 264.51 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methylpropoxy)methylsilyl]propane-1-thiol is sourced from PubChem (CID 123821142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).