2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)ethyl]sulfanylacetic acid

C16H25FO3SSi — CID 59326673

IUPAC2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)ethyl]sulfanylacetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CSCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C16H25FO3SSi/c1-16(2,3)22(4,5)20-14(10-21-11-15(18)19)12-6-8-13(17)9-7-12/h6-9,14H,10-11H2,1-5H3,(H,18,19)/t14-/m0/s1
InChIKeyZEYFZZJBDSTVDQ-AWEZNQCLSA-N
MW344.52 g/mol
LogP4.71
Rot. Bonds7

About 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)ethyl]sulfanylacetic acid

2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)ethyl]sulfanylacetic acid (PubChem CID 59326673) has the molecular formula C16H25FO3SSi and a molecular weight of 344.52 g/mol. Its IUPAC name is 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)ethyl]sulfanylacetic acid
PubChem CID59326673
Molecular FormulaC16H25FO3SSi
Molecular Weight344.52 g/mol
Exact Mass344.13
IUPAC Name2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)ethyl]sulfanylacetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CSCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C16H25FO3SSi/c1-16(2,3)22(4,5)20-14(10-21-11-15(18)19)12-6-8-13(17)9-7-12/h6-9,14H,10-11H2,1-5H3,(H,18,19)/t14-/m0/s1
InChIKeyZEYFZZJBDSTVDQ-AWEZNQCLSA-N
XLogP4.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.71
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-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)ethyl]sulfanylacetic acid?
The IUPAC name of 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)ethyl]sulfanylacetic acid (CID 59326673) is 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)ethyl]sulfanylacetic acid is CC(C)(C)[Si](C)(C)O[C@@H](CSCC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)ethyl]sulfanylacetic acid?
The InChIKey is ZEYFZZJBDSTVDQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25FO3SSi/c1-16(2,3)22(4,5)20-14(10-21-11-15(18)19)12-6-8-13(17)9-7-12/h6-9,14H,10-11H2,1-5H3,(H,18,19)/t14-/m0/s1.
What are the key properties of 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)ethyl]sulfanylacetic acid?
2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)ethyl]sulfanylacetic acid has a molecular weight of 344.52 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)ethyl]sulfanylacetic acid is sourced from PubChem (CID 59326673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).