2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chlorophenyl]sulfanylacetic acid

C16H25ClO3SSi — CID 164905280

IUPAC2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chlorophenyl]sulfanylacetic acid
SMILESCC(C)(C)[Si](C)(C)OCCc1ccc(Cl)c(SCC(=O)O)c1
InChIInChI=1S/C16H25ClO3SSi/c1-16(2,3)22(4,5)20-9-8-12-6-7-13(17)14(10-12)21-11-15(18)19/h6-7,10H,8-9,11H2,1-5H3,(H,18,19)
InChIKeyGUOXOIJGGVKNSR-UHFFFAOYSA-N
MW360.98 g/mol
LogP5.08
Rot. Bonds7

About 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chlorophenyl]sulfanylacetic acid

2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chlorophenyl]sulfanylacetic acid (PubChem CID 164905280) has the molecular formula C16H25ClO3SSi and a molecular weight of 360.98 g/mol. Its IUPAC name is 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chlorophenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chlorophenyl]sulfanylacetic acid
PubChem CID164905280
Molecular FormulaC16H25ClO3SSi
Molecular Weight360.98 g/mol
Exact Mass360.10
IUPAC Name2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chlorophenyl]sulfanylacetic acid
SMILESCC(C)(C)[Si](C)(C)OCCc1ccc(Cl)c(SCC(=O)O)c1
InChIInChI=1S/C16H25ClO3SSi/c1-16(2,3)22(4,5)20-9-8-12-6-7-13(17)14(10-12)21-11-15(18)19/h6-7,10H,8-9,11H2,1-5H3,(H,18,19)
InChIKeyGUOXOIJGGVKNSR-UHFFFAOYSA-N
XLogP5.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.98
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chlorophenyl]sulfanylacetic acid?
The IUPAC name of 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chlorophenyl]sulfanylacetic acid (CID 164905280) is 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chlorophenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chlorophenyl]sulfanylacetic acid?
The canonical SMILES for 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chlorophenyl]sulfanylacetic acid is CC(C)(C)[Si](C)(C)OCCc1ccc(Cl)c(SCC(=O)O)c1.
What is the InChIKey of 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chlorophenyl]sulfanylacetic acid?
The InChIKey is GUOXOIJGGVKNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO3SSi/c1-16(2,3)22(4,5)20-9-8-12-6-7-13(17)14(10-12)21-11-15(18)19/h6-7,10H,8-9,11H2,1-5H3,(H,18,19).
What are the key properties of 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chlorophenyl]sulfanylacetic acid?
2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chlorophenyl]sulfanylacetic acid has a molecular weight of 360.98 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chlorophenyl]sulfanylacetic acid is sourced from PubChem (CID 164905280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).