2-[dimethoxy-(2-methylphenyl)silyl]oxypropane-2-thiol

C12H20O3SSi — CID 174649033

IUPAC2-[dimethoxy-(2-methylphenyl)silyl]oxypropane-2-thiol
SMILESCO[Si](OC)(OC(C)(C)S)c1ccccc1C
InChIInChI=1S/C12H20O3SSi/c1-10-8-6-7-9-11(10)17(13-4,14-5)15-12(2,3)16/h6-9,16H,1-5H3
InChIKeyALUIBUYRUIKOMR-UHFFFAOYSA-N
MW272.44 g/mol
LogP2.12
Rot. Bonds5

About 2-[dimethoxy-(2-methylphenyl)silyl]oxypropane-2-thiol

2-[dimethoxy-(2-methylphenyl)silyl]oxypropane-2-thiol (PubChem CID 174649033) has the molecular formula C12H20O3SSi and a molecular weight of 272.44 g/mol. Its IUPAC name is 2-[dimethoxy-(2-methylphenyl)silyl]oxypropane-2-thiol.

Molecular Properties

Compound Name2-[dimethoxy-(2-methylphenyl)silyl]oxypropane-2-thiol
PubChem CID174649033
Molecular FormulaC12H20O3SSi
Molecular Weight272.44 g/mol
Exact Mass272.09
IUPAC Name2-[dimethoxy-(2-methylphenyl)silyl]oxypropane-2-thiol
SMILESCO[Si](OC)(OC(C)(C)S)c1ccccc1C
InChIInChI=1S/C12H20O3SSi/c1-10-8-6-7-9-11(10)17(13-4,14-5)15-12(2,3)16/h6-9,16H,1-5H3
InChIKeyALUIBUYRUIKOMR-UHFFFAOYSA-N
XLogP2.12
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 52.12
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 2-[dimethoxy-(2-methylphenyl)silyl]oxypropane-2-thiol?
The IUPAC name of 2-[dimethoxy-(2-methylphenyl)silyl]oxypropane-2-thiol (CID 174649033) is 2-[dimethoxy-(2-methylphenyl)silyl]oxypropane-2-thiol.
What is the SMILES notation for 2-[dimethoxy-(2-methylphenyl)silyl]oxypropane-2-thiol?
The canonical SMILES for 2-[dimethoxy-(2-methylphenyl)silyl]oxypropane-2-thiol is CO[Si](OC)(OC(C)(C)S)c1ccccc1C.
What is the InChIKey of 2-[dimethoxy-(2-methylphenyl)silyl]oxypropane-2-thiol?
The InChIKey is ALUIBUYRUIKOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3SSi/c1-10-8-6-7-9-11(10)17(13-4,14-5)15-12(2,3)16/h6-9,16H,1-5H3.
What are the key properties of 2-[dimethoxy-(2-methylphenyl)silyl]oxypropane-2-thiol?
2-[dimethoxy-(2-methylphenyl)silyl]oxypropane-2-thiol has a molecular weight of 272.44 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethoxy-(2-methylphenyl)silyl]oxypropane-2-thiol is sourced from PubChem (CID 174649033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).