2-iodo-3-methyl-4-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydropyridine

C11H14INS — CID 138655105

IUPAC2-iodo-3-methyl-4-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydropyridine
SMILESCc1ccc(C2CC=NC(I)C2C)s1
InChIInChI=1S/C11H14INS/c1-7-3-4-10(14-7)9-5-6-13-11(12)8(9)2/h3-4,6,8-9,11H,5H2,1-2H3
InChIKeyKRRGMLDQJUVFEZ-UHFFFAOYSA-N
MW319.21 g/mol
LogP4.01
Rot. Bonds1

About 2-iodo-3-methyl-4-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydropyridine

2-iodo-3-methyl-4-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydropyridine (PubChem CID 138655105) has the molecular formula C11H14INS and a molecular weight of 319.21 g/mol. Its IUPAC name is 2-iodo-3-methyl-4-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydropyridine.

Molecular Properties

Compound Name2-iodo-3-methyl-4-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydropyridine
PubChem CID138655105
Molecular FormulaC11H14INS
Molecular Weight319.21 g/mol
Exact Mass318.99
IUPAC Name2-iodo-3-methyl-4-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydropyridine
SMILESCc1ccc(C2CC=NC(I)C2C)s1
InChIInChI=1S/C11H14INS/c1-7-3-4-10(14-7)9-5-6-13-11(12)8(9)2/h3-4,6,8-9,11H,5H2,1-2H3
InChIKeyKRRGMLDQJUVFEZ-UHFFFAOYSA-N
XLogP4.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-methyl-4-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydropyridine?
The IUPAC name of 2-iodo-3-methyl-4-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydropyridine (CID 138655105) is 2-iodo-3-methyl-4-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydropyridine.
What is the SMILES notation for 2-iodo-3-methyl-4-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydropyridine?
The canonical SMILES for 2-iodo-3-methyl-4-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydropyridine is Cc1ccc(C2CC=NC(I)C2C)s1.
What is the InChIKey of 2-iodo-3-methyl-4-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydropyridine?
The InChIKey is KRRGMLDQJUVFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INS/c1-7-3-4-10(14-7)9-5-6-13-11(12)8(9)2/h3-4,6,8-9,11H,5H2,1-2H3.
What are the key properties of 2-iodo-3-methyl-4-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydropyridine?
2-iodo-3-methyl-4-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydropyridine has a molecular weight of 319.21 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-methyl-4-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydropyridine is sourced from PubChem (CID 138655105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).