1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine

C13H23NS — CID 139428056

IUPAC1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine
SMILESCSC(C)CC1=CC=CN(C(C)(C)C)C1
InChIInChI=1S/C13H23NS/c1-11(15-5)9-12-7-6-8-14(10-12)13(2,3)4/h6-8,11H,9-10H2,1-5H3
InChIKeyBFPQFBNDRPTECJ-UHFFFAOYSA-N
MW225.40 g/mol
LogP3.68
Rot. Bonds3

About 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine

1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine (PubChem CID 139428056) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine.

Molecular Properties

Compound Name1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine
PubChem CID139428056
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine
SMILESCSC(C)CC1=CC=CN(C(C)(C)C)C1
InChIInChI=1S/C13H23NS/c1-11(15-5)9-12-7-6-8-14(10-12)13(2,3)4/h6-8,11H,9-10H2,1-5H3
InChIKeyBFPQFBNDRPTECJ-UHFFFAOYSA-N
XLogP3.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine?
The IUPAC name of 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine (CID 139428056) is 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine.
What is the SMILES notation for 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine?
The canonical SMILES for 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine is CSC(C)CC1=CC=CN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine?
The InChIKey is BFPQFBNDRPTECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-11(15-5)9-12-7-6-8-14(10-12)13(2,3)4/h6-8,11H,9-10H2,1-5H3.
What are the key properties of 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine?
1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine has a molecular weight of 225.40 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-methylsulfanylpropyl)-2H-pyridine is sourced from PubChem (CID 139428056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).