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

C12H23NS — CID 134314423

IUPAC1-tert-butyl-4-(1-methylsulfanylethyl)-3,4-dihydro-2H-pyridine
SMILESCSC(C)C1C=CN(C(C)(C)C)CC1
InChIInChI=1S/C12H23NS/c1-10(14-5)11-6-8-13(9-7-11)12(2,3)4/h6,8,10-11H,7,9H2,1-5H3
InChIKeyMGWCZCZTZMAJGX-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.37
Rot. Bonds2

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

1-tert-butyl-4-(1-methylsulfanylethyl)-3,4-dihydro-2H-pyridine (PubChem CID 134314423) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 1-tert-butyl-4-(1-methylsulfanylethyl)-3,4-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-tert-butyl-4-(1-methylsulfanylethyl)-3,4-dihydro-2H-pyridine
PubChem CID134314423
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name1-tert-butyl-4-(1-methylsulfanylethyl)-3,4-dihydro-2H-pyridine
SMILESCSC(C)C1C=CN(C(C)(C)C)CC1
InChIInChI=1S/C12H23NS/c1-10(14-5)11-6-8-13(9-7-11)12(2,3)4/h6,8,10-11H,7,9H2,1-5H3
InChIKeyMGWCZCZTZMAJGX-UHFFFAOYSA-N
XLogP3.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(1-methylsulfanylethyl)-3,4-dihydro-2H-pyridine?
The IUPAC name of 1-tert-butyl-4-(1-methylsulfanylethyl)-3,4-dihydro-2H-pyridine (CID 134314423) is 1-tert-butyl-4-(1-methylsulfanylethyl)-3,4-dihydro-2H-pyridine.
What is the SMILES notation for 1-tert-butyl-4-(1-methylsulfanylethyl)-3,4-dihydro-2H-pyridine?
The canonical SMILES for 1-tert-butyl-4-(1-methylsulfanylethyl)-3,4-dihydro-2H-pyridine is CSC(C)C1C=CN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-(1-methylsulfanylethyl)-3,4-dihydro-2H-pyridine?
The InChIKey is MGWCZCZTZMAJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-10(14-5)11-6-8-13(9-7-11)12(2,3)4/h6,8,10-11H,7,9H2,1-5H3.
What are the key properties of 1-tert-butyl-4-(1-methylsulfanylethyl)-3,4-dihydro-2H-pyridine?
1-tert-butyl-4-(1-methylsulfanylethyl)-3,4-dihydro-2H-pyridine has a molecular weight of 213.39 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(1-methylsulfanylethyl)-3,4-dihydro-2H-pyridine is sourced from PubChem (CID 134314423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).