tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C13H23NO2S — CID 129128688

IUPACtert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCSC(C)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H23NO2S/c1-10(17-5)11-6-8-14(9-7-11)12(15)16-13(2,3)4/h6,10H,7-9H2,1-5H3
InChIKeyKSVOWCSVCSTLCR-UHFFFAOYSA-N
MW257.40 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 129128688) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID129128688
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Nametert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCSC(C)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H23NO2S/c1-10(17-5)11-6-8-14(9-7-11)12(15)16-13(2,3)4/h6,10H,7-9H2,1-5H3
InChIKeyKSVOWCSVCSTLCR-UHFFFAOYSA-N
XLogP3.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105484057
tert-butyl 4-[1-(methylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205983
tert-butyl 4-[amino(fluoro)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105488112
tert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91579742
tert-butyl 4-(1-chloro-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91386295
tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603
tert-butyl 4-dimethylphosphoryl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154727855
tert-butyl 4-methylsulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58374576
tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631
tert-butyl 4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170565077
tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122482495
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 129128688) is tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CSC(C)C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KSVOWCSVCSTLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-10(17-5)11-6-8-14(9-7-11)12(15)16-13(2,3)4/h6,10H,7-9H2,1-5H3.
What are the key properties of tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 257.40 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 129128688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).