4-ethylsulfanyl-5-methyl-6-(2-methylprop-1-enyl)-1,2-dihydropyridine

C12H19NS — CID 138614558

IUPAC4-ethylsulfanyl-5-methyl-6-(2-methylprop-1-enyl)-1,2-dihydropyridine
SMILESCCSC1=CCNC(C=C(C)C)=C1C
InChIInChI=1S/C12H19NS/c1-5-14-12-6-7-13-11(10(12)4)8-9(2)3/h6,8,13H,5,7H2,1-4H3
InChIKeyVBEJNNSHPQBSTO-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.47
Rot. Bonds3

About 4-ethylsulfanyl-5-methyl-6-(2-methylprop-1-enyl)-1,2-dihydropyridine

4-ethylsulfanyl-5-methyl-6-(2-methylprop-1-enyl)-1,2-dihydropyridine (PubChem CID 138614558) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 4-ethylsulfanyl-5-methyl-6-(2-methylprop-1-enyl)-1,2-dihydropyridine.

Molecular Properties

Compound Name4-ethylsulfanyl-5-methyl-6-(2-methylprop-1-enyl)-1,2-dihydropyridine
PubChem CID138614558
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name4-ethylsulfanyl-5-methyl-6-(2-methylprop-1-enyl)-1,2-dihydropyridine
SMILESCCSC1=CCNC(C=C(C)C)=C1C
InChIInChI=1S/C12H19NS/c1-5-14-12-6-7-13-11(10(12)4)8-9(2)3/h6,8,13H,5,7H2,1-4H3
InChIKeyVBEJNNSHPQBSTO-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-5-methyl-6-(2-methylprop-1-enyl)-1,2-dihydropyridine?
The IUPAC name of 4-ethylsulfanyl-5-methyl-6-(2-methylprop-1-enyl)-1,2-dihydropyridine (CID 138614558) is 4-ethylsulfanyl-5-methyl-6-(2-methylprop-1-enyl)-1,2-dihydropyridine.
What is the SMILES notation for 4-ethylsulfanyl-5-methyl-6-(2-methylprop-1-enyl)-1,2-dihydropyridine?
The canonical SMILES for 4-ethylsulfanyl-5-methyl-6-(2-methylprop-1-enyl)-1,2-dihydropyridine is CCSC1=CCNC(C=C(C)C)=C1C.
What is the InChIKey of 4-ethylsulfanyl-5-methyl-6-(2-methylprop-1-enyl)-1,2-dihydropyridine?
The InChIKey is VBEJNNSHPQBSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-5-14-12-6-7-13-11(10(12)4)8-9(2)3/h6,8,13H,5,7H2,1-4H3.
What are the key properties of 4-ethylsulfanyl-5-methyl-6-(2-methylprop-1-enyl)-1,2-dihydropyridine?
4-ethylsulfanyl-5-methyl-6-(2-methylprop-1-enyl)-1,2-dihydropyridine has a molecular weight of 209.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-5-methyl-6-(2-methylprop-1-enyl)-1,2-dihydropyridine is sourced from PubChem (CID 138614558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).