3-(1,2,2-trimethoxysiliran-1-yl)propane-1-thiol

C8H18O3SSi — CID 87829726

IUPAC3-(1,2,2-trimethoxysiliran-1-yl)propane-1-thiol
SMILESCOC1(OC)C[Si]1(CCCS)OC
InChIInChI=1S/C8H18O3SSi/c1-9-8(10-2)7-13(8,11-3)6-4-5-12/h12H,4-7H2,1-3H3
InChIKeyDGMRCMUAHSUISH-UHFFFAOYSA-N
MW222.38 g/mol
LogP1.44
Rot. Bonds6

About 3-(1,2,2-trimethoxysiliran-1-yl)propane-1-thiol

3-(1,2,2-trimethoxysiliran-1-yl)propane-1-thiol (PubChem CID 87829726) has the molecular formula C8H18O3SSi and a molecular weight of 222.38 g/mol. Its IUPAC name is 3-(1,2,2-trimethoxysiliran-1-yl)propane-1-thiol.

Molecular Properties

Compound Name3-(1,2,2-trimethoxysiliran-1-yl)propane-1-thiol
PubChem CID87829726
Molecular FormulaC8H18O3SSi
Molecular Weight222.38 g/mol
Exact Mass222.07
IUPAC Name3-(1,2,2-trimethoxysiliran-1-yl)propane-1-thiol
SMILESCOC1(OC)C[Si]1(CCCS)OC
InChIInChI=1S/C8H18O3SSi/c1-9-8(10-2)7-13(8,11-3)6-4-5-12/h12H,4-7H2,1-3H3
InChIKeyDGMRCMUAHSUISH-UHFFFAOYSA-N
XLogP1.44
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(1,2,2-trimethoxysiliran-1-yl)propane-1-thiol?
The IUPAC name of 3-(1,2,2-trimethoxysiliran-1-yl)propane-1-thiol (CID 87829726) is 3-(1,2,2-trimethoxysiliran-1-yl)propane-1-thiol.
What is the SMILES notation for 3-(1,2,2-trimethoxysiliran-1-yl)propane-1-thiol?
The canonical SMILES for 3-(1,2,2-trimethoxysiliran-1-yl)propane-1-thiol is COC1(OC)C[Si]1(CCCS)OC.
What is the InChIKey of 3-(1,2,2-trimethoxysiliran-1-yl)propane-1-thiol?
The InChIKey is DGMRCMUAHSUISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3SSi/c1-9-8(10-2)7-13(8,11-3)6-4-5-12/h12H,4-7H2,1-3H3.
What are the key properties of 3-(1,2,2-trimethoxysiliran-1-yl)propane-1-thiol?
3-(1,2,2-trimethoxysiliran-1-yl)propane-1-thiol has a molecular weight of 222.38 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,2-trimethoxysiliran-1-yl)propane-1-thiol is sourced from PubChem (CID 87829726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).