tert-butyl 4-[(2-iodophenyl)sulfanylmethyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C17H22INO2S — CID 162410769

IUPACtert-butyl 4-[(2-iodophenyl)sulfanylmethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CSc2ccccc2I)CC1
InChIInChI=1S/C17H22INO2S/c1-17(2,3)21-16(20)19-10-8-13(9-11-19)12-22-15-7-5-4-6-14(15)18/h4-8H,9-12H2,1-3H3
InChIKeyDNBRQHVGOVISCI-UHFFFAOYSA-N
MW431.34 g/mol
LogP4.95
Rot. Bonds3

About tert-butyl 4-[(2-iodophenyl)sulfanylmethyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(2-iodophenyl)sulfanylmethyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 162410769) has the molecular formula C17H22INO2S and a molecular weight of 431.34 g/mol. Its IUPAC name is tert-butyl 4-[(2-iodophenyl)sulfanylmethyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-iodophenyl)sulfanylmethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID162410769
Molecular FormulaC17H22INO2S
Molecular Weight431.34 g/mol
Exact Mass431.04
IUPAC Nametert-butyl 4-[(2-iodophenyl)sulfanylmethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CSc2ccccc2I)CC1
InChIInChI=1S/C17H22INO2S/c1-17(2,3)21-16(20)19-10-8-13(9-11-19)12-22-15-7-5-4-6-14(15)18/h4-8H,9-12H2,1-3H3
InChIKeyDNBRQHVGOVISCI-UHFFFAOYSA-N
XLogP4.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631
tert-butyl 4-[(E)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155935850
tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 103578832
tert-butyl 4-[(1-pyridin-3-ylethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104952433
tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256860
tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603
tert-butyl 4-[(3-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955665
tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129128688
tert-butyl 4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955675
tert-butyl 4-[(pyridin-4-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954196
tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105484057
tert-butyl 4-[(furan-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954162

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-iodophenyl)sulfanylmethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-iodophenyl)sulfanylmethyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 162410769) is tert-butyl 4-[(2-iodophenyl)sulfanylmethyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-iodophenyl)sulfanylmethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-iodophenyl)sulfanylmethyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(CSc2ccccc2I)CC1.
What is the InChIKey of tert-butyl 4-[(2-iodophenyl)sulfanylmethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is DNBRQHVGOVISCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22INO2S/c1-17(2,3)21-16(20)19-10-8-13(9-11-19)12-22-15-7-5-4-6-14(15)18/h4-8H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-iodophenyl)sulfanylmethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(2-iodophenyl)sulfanylmethyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 431.34 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-iodophenyl)sulfanylmethyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 162410769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).