[tert-butyl(dimethyl)silyl] 2-sulfanylbenzoate

C13H20O2SSi — CID 554841

IUPAC[tert-butyl(dimethyl)silyl] 2-sulfanylbenzoate
SMILESCC(C)(C)[Si](C)(C)OC(=O)c1ccccc1S
InChIInChI=1S/C13H20O2SSi/c1-13(2,3)17(4,5)15-12(14)10-8-6-7-9-11(10)16/h6-9,16H,1-5H3
InChIKeyKEEAXGFXJXIFEX-UHFFFAOYSA-N
MW268.45 g/mol
LogP4.14
Rot. Bonds2

About [tert-butyl(dimethyl)silyl] 2-sulfanylbenzoate

[tert-butyl(dimethyl)silyl] 2-sulfanylbenzoate (PubChem CID 554841) has the molecular formula C13H20O2SSi and a molecular weight of 268.45 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] 2-sulfanylbenzoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] 2-sulfanylbenzoate
PubChem CID554841
Molecular FormulaC13H20O2SSi
Molecular Weight268.45 g/mol
Exact Mass268.10
IUPAC Name[tert-butyl(dimethyl)silyl] 2-sulfanylbenzoate
SMILESCC(C)(C)[Si](C)(C)OC(=O)c1ccccc1S
InChIInChI=1S/C13H20O2SSi/c1-13(2,3)17(4,5)15-12(14)10-8-6-7-9-11(10)16/h6-9,16H,1-5H3
InChIKeyKEEAXGFXJXIFEX-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis[tert-butyl(dimethyl)silyl] benzene-1,2-dicarboxylate
CID 630744
2-O-[tert-butyl(dimethyl)silyl] 1-O-[2-(2-methoxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 91694142
2-O-[tert-butyl(dimethyl)silyl] 1-O-hexyl benzene-1,2-dicarboxylate
CID 91735887
[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,3-pentafluoropropanoyloxy)benzoate
CID 91754061
[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
CID 91744562
[tert-butyl(dimethyl)silyl] 4-isocyanobenzoate
CID 88538948
fluoro 2-sulfanylbenzoate
CID 143951805
[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzoate
CID 91744543
[tert-butyl(dimethyl)silyl] 5-deuterio-2-methoxybenzoate
CID 87809694
[tert-butyl(dimethyl)silyl] furan-2-carboxylate
CID 580774
methyl 2-sulfanylbenzoate;sulfuryl dichloride
CID 87177187
[tert-butyl(dimethyl)silyl] 3-[tert-butyl(dimethyl)silyl]oxy-4-chloro-2-methylbenzoate
CID 18992073

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] 2-sulfanylbenzoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] 2-sulfanylbenzoate (CID 554841) is [tert-butyl(dimethyl)silyl] 2-sulfanylbenzoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] 2-sulfanylbenzoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] 2-sulfanylbenzoate is CC(C)(C)[Si](C)(C)OC(=O)c1ccccc1S.
What is the InChIKey of [tert-butyl(dimethyl)silyl] 2-sulfanylbenzoate?
The InChIKey is KEEAXGFXJXIFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2SSi/c1-13(2,3)17(4,5)15-12(14)10-8-6-7-9-11(10)16/h6-9,16H,1-5H3.
What are the key properties of [tert-butyl(dimethyl)silyl] 2-sulfanylbenzoate?
[tert-butyl(dimethyl)silyl] 2-sulfanylbenzoate has a molecular weight of 268.45 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] 2-sulfanylbenzoate is sourced from PubChem (CID 554841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).