tert-butyl 5-benzylsulfanylisoindole-2-carboxylate

C20H21NO2S — CID 71090551

IUPACtert-butyl 5-benzylsulfanylisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2ccc(SCc3ccccc3)cc2c1
InChIInChI=1S/C20H21NO2S/c1-20(2,3)23-19(22)21-12-16-9-10-18(11-17(16)13-21)24-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3
InChIKeyIBRYPTTZTKQFBO-UHFFFAOYSA-N
MW339.46 g/mol
LogP5.72
Rot. Bonds3

About tert-butyl 5-benzylsulfanylisoindole-2-carboxylate

tert-butyl 5-benzylsulfanylisoindole-2-carboxylate (PubChem CID 71090551) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is tert-butyl 5-benzylsulfanylisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-benzylsulfanylisoindole-2-carboxylate
PubChem CID71090551
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Nametert-butyl 5-benzylsulfanylisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2ccc(SCc3ccccc3)cc2c1
InChIInChI=1S/C20H21NO2S/c1-20(2,3)23-19(22)21-12-16-9-10-18(11-17(16)13-21)24-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3
InChIKeyIBRYPTTZTKQFBO-UHFFFAOYSA-N
XLogP5.72
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-benzylsulfanylisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-benzylsulfanylisoindole-2-carboxylate (CID 71090551) is tert-butyl 5-benzylsulfanylisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-benzylsulfanylisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-benzylsulfanylisoindole-2-carboxylate is CC(C)(C)OC(=O)n1cc2ccc(SCc3ccccc3)cc2c1.
What is the InChIKey of tert-butyl 5-benzylsulfanylisoindole-2-carboxylate?
The InChIKey is IBRYPTTZTKQFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-20(2,3)23-19(22)21-12-16-9-10-18(11-17(16)13-21)24-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3.
What are the key properties of tert-butyl 5-benzylsulfanylisoindole-2-carboxylate?
tert-butyl 5-benzylsulfanylisoindole-2-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-benzylsulfanylisoindole-2-carboxylate is sourced from PubChem (CID 71090551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).