4-methyl-2-(3-methylbutan-2-yldisulfanyl)-3,4-dihydropyridine

C11H19NS2 — CID 130361041

IUPAC4-methyl-2-(3-methylbutan-2-yldisulfanyl)-3,4-dihydropyridine
SMILESCC1C=CN=C(SSC(C)C(C)C)C1
InChIInChI=1S/C11H19NS2/c1-8(2)10(4)13-14-11-7-9(3)5-6-12-11/h5-6,8-10H,7H2,1-4H3
InChIKeyFPBNEDRYSBCZHI-UHFFFAOYSA-N
MW229.41 g/mol
LogP4.36
Rot. Bonds3

About 4-methyl-2-(3-methylbutan-2-yldisulfanyl)-3,4-dihydropyridine

4-methyl-2-(3-methylbutan-2-yldisulfanyl)-3,4-dihydropyridine (PubChem CID 130361041) has the molecular formula C11H19NS2 and a molecular weight of 229.41 g/mol. Its IUPAC name is 4-methyl-2-(3-methylbutan-2-yldisulfanyl)-3,4-dihydropyridine.

Molecular Properties

Compound Name4-methyl-2-(3-methylbutan-2-yldisulfanyl)-3,4-dihydropyridine
PubChem CID130361041
Molecular FormulaC11H19NS2
Molecular Weight229.41 g/mol
Exact Mass229.10
IUPAC Name4-methyl-2-(3-methylbutan-2-yldisulfanyl)-3,4-dihydropyridine
SMILESCC1C=CN=C(SSC(C)C(C)C)C1
InChIInChI=1S/C11H19NS2/c1-8(2)10(4)13-14-11-7-9(3)5-6-12-11/h5-6,8-10H,7H2,1-4H3
InChIKeyFPBNEDRYSBCZHI-UHFFFAOYSA-N
XLogP4.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylbutan-2-yldisulfanyl)-3,4-dihydropyridine?
The IUPAC name of 4-methyl-2-(3-methylbutan-2-yldisulfanyl)-3,4-dihydropyridine (CID 130361041) is 4-methyl-2-(3-methylbutan-2-yldisulfanyl)-3,4-dihydropyridine.
What is the SMILES notation for 4-methyl-2-(3-methylbutan-2-yldisulfanyl)-3,4-dihydropyridine?
The canonical SMILES for 4-methyl-2-(3-methylbutan-2-yldisulfanyl)-3,4-dihydropyridine is CC1C=CN=C(SSC(C)C(C)C)C1.
What is the InChIKey of 4-methyl-2-(3-methylbutan-2-yldisulfanyl)-3,4-dihydropyridine?
The InChIKey is FPBNEDRYSBCZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS2/c1-8(2)10(4)13-14-11-7-9(3)5-6-12-11/h5-6,8-10H,7H2,1-4H3.
What are the key properties of 4-methyl-2-(3-methylbutan-2-yldisulfanyl)-3,4-dihydropyridine?
4-methyl-2-(3-methylbutan-2-yldisulfanyl)-3,4-dihydropyridine has a molecular weight of 229.41 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylbutan-2-yldisulfanyl)-3,4-dihydropyridine is sourced from PubChem (CID 130361041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).