tert-butyl 3-(thiazinan-2-yl)indole-1-carboxylate

C17H22N2O2S — CID 166081581

IUPACtert-butyl 3-(thiazinan-2-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(N2CCCCS2)c2ccccc21
InChIInChI=1S/C17H22N2O2S/c1-17(2,3)21-16(20)18-12-15(19-10-6-7-11-22-19)13-8-4-5-9-14(13)18/h4-5,8-9,12H,6-7,10-11H2,1-3H3
InChIKeyFMYGPGFOKRDTHP-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.67
Rot. Bonds1

About tert-butyl 3-(thiazinan-2-yl)indole-1-carboxylate

tert-butyl 3-(thiazinan-2-yl)indole-1-carboxylate (PubChem CID 166081581) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is tert-butyl 3-(thiazinan-2-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(thiazinan-2-yl)indole-1-carboxylate
PubChem CID166081581
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Nametert-butyl 3-(thiazinan-2-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(N2CCCCS2)c2ccccc21
InChIInChI=1S/C17H22N2O2S/c1-17(2,3)21-16(20)18-12-15(19-10-6-7-11-22-19)13-8-4-5-9-14(13)18/h4-5,8-9,12H,6-7,10-11H2,1-3H3
InChIKeyFMYGPGFOKRDTHP-UHFFFAOYSA-N
XLogP4.67
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
CID 163971727
CID 163971727
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate
CID 175842843
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate
CID 135380466
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate
CID 135064765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(thiazinan-2-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(thiazinan-2-yl)indole-1-carboxylate (CID 166081581) is tert-butyl 3-(thiazinan-2-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(thiazinan-2-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(thiazinan-2-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(N2CCCCS2)c2ccccc21.
What is the InChIKey of tert-butyl 3-(thiazinan-2-yl)indole-1-carboxylate?
The InChIKey is FMYGPGFOKRDTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-17(2,3)21-16(20)18-12-15(19-10-6-7-11-22-19)13-8-4-5-9-14(13)18/h4-5,8-9,12H,6-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-(thiazinan-2-yl)indole-1-carboxylate?
tert-butyl 3-(thiazinan-2-yl)indole-1-carboxylate has a molecular weight of 318.44 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(thiazinan-2-yl)indole-1-carboxylate is sourced from PubChem (CID 166081581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).