tert-butyl 5-sulfanylindole-1-carboxylate

C13H15NO2S — CID 67040248

IUPACtert-butyl 5-sulfanylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(S)ccc21
InChIInChI=1S/C13H15NO2S/c1-13(2,3)16-12(15)14-7-6-9-8-10(17)4-5-11(9)14/h4-8,17H,1-3H3
InChIKeyXZDSSUIGZMGTCX-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.71
Rot. Bonds

About tert-butyl 5-sulfanylindole-1-carboxylate

tert-butyl 5-sulfanylindole-1-carboxylate (PubChem CID 67040248) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is tert-butyl 5-sulfanylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-sulfanylindole-1-carboxylate
PubChem CID67040248
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Nametert-butyl 5-sulfanylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(S)ccc21
InChIInChI=1S/C13H15NO2S/c1-13(2,3)16-12(15)14-7-6-9-8-10(17)4-5-11(9)14/h4-8,17H,1-3H3
InChIKeyXZDSSUIGZMGTCX-UHFFFAOYSA-N
XLogP3.71
TPSA31.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 5-(sulfanylcarbamoyl)indole-1-carboxylate
CID 91479013
tert-butyl 5-(difluoromethyl)indole-1-carboxylate
CID 112757173
tert-butyl 5-prop-1-enylindole-1-carboxylate
CID 139578351
tert-butyl 5-carbamothioylindole-1-carboxylate
CID 76846579
tert-butyl 5-anilinoindole-1-carboxylate
CID 121362687
tert-butyl 5-(4-methylanilino)indole-1-carboxylate
CID 131747950
(4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium
CID 132555591
tert-butyl 6-bromo-5-methylindole-1-carboxylate
CID 172561503
tert-butyl furo[3,4-b]pyrrole-1-carboxylate
CID 168870620

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-sulfanylindole-1-carboxylate?
The IUPAC name of tert-butyl 5-sulfanylindole-1-carboxylate (CID 67040248) is tert-butyl 5-sulfanylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-sulfanylindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-sulfanylindole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cc(S)ccc21.
What is the InChIKey of tert-butyl 5-sulfanylindole-1-carboxylate?
The InChIKey is XZDSSUIGZMGTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-13(2,3)16-12(15)14-7-6-9-8-10(17)4-5-11(9)14/h4-8,17H,1-3H3.
What are the key properties of tert-butyl 5-sulfanylindole-1-carboxylate?
tert-butyl 5-sulfanylindole-1-carboxylate has a molecular weight of 249.34 g/mol, XLogP of 3.71, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-sulfanylindole-1-carboxylate is sourced from PubChem (CID 67040248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).