3-bromo-4-chloropyridine;3-bromo-1H-pyridine-4-thione;2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[(3-bromo-4-pyridinyl)sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;4-methylbenzonitrile

C69H71Br4ClN8O8S4 — CID 158427039

About 3-bromo-4-chloropyridine;3-bromo-1H-pyridine-4-thione;2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[(3-bromo-4-pyridinyl)sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;4-methylbenzonitrile

3-bromo-4-chloropyridine;3-bromo-1H-pyridine-4-thione;2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[(3-bromo-4-pyridinyl)sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;4-methylbenzonitrile (PubChem CID 158427039) has the molecular formula C69H71Br4ClN8O8S4 and a molecular weight of 1623.71 g/mol. Its IUPAC name is 3-bromo-4-chloropyridine;3-bromo-1H-pyridine-4-thione;2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[(3-bromo-4-pyridinyl)sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;4-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-bromo-4-chloropyridine;3-bromo-1H-pyridine-4-thione;2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[(3-bromo-4-pyridinyl)sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;4-methylbenzonitrile
• PubChem CID: 158427039
• Molecular Formula: C69H71Br4ClN8O8S4
• Molecular Weight: 1623.71 g/mol
• Exact Mass: 1618.07
• IUPAC Name: 3-bromo-4-chloropyridine;3-bromo-1H-pyridine-4-thione;2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[(3-bromo-4-pyridinyl)sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;4-methylbenzonitrile
• SMILES: CC(C)(Sc1ccncc1-c1ccc(C#N)cc1)C(=O)O.CCOC(=O)C(C)(C)Br.CCOC(=O)C(C)(C)Sc1ccncc1-c1ccc(C#N)cc1.CCOC(=O)C(C)(C)Sc1ccncc1Br.Cc1ccc(C#N)cc1.Clc1ccncc1Br.S=c1cc[nH]cc1Br
• InChI: InChI=1S/C18H18N2O2S.C16H14N2O2S.C11H14BrNO2S.C8H7N.C6H11BrO2.C5H3BrClN.C5H4BrNS/c1-4-22-17(21)18(2,3)23-16-9-10-20-12-15(16)14-7-5-13(11-19)6-8-14;1-16(2,15(19)20)21-14-7-8-18-10-13(14)12-5-3-11(9-17)4-6-12;1-4-15-10(14)11(2,3)16-9-5-6-13-7-8(9)12;1-7-2-4-8(6-9)5-3-7;1-4-9-5(8)6(2,3)7;6-4-3-8-2-1-5(4)7;6-4-3-7-2-1-5(4)8/h5-10,12H,4H2,1-3H3;3-8,10H,1-2H3,(H,19,20);5-7H,4H2,1-3H3;2-5H,1H3;4H2,1-3H3;1-3H;1-3H,(H,7,8)
• InChIKey: HBEHQKVUPDKYKF-UHFFFAOYSA-N
• XLogP: 19.50
• TPSA: 254.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1623.71
LogP ≤ 5	19.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloropyridine;3-bromo-1H-pyridine-4-thione;2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[(3-bromo-4-pyridinyl)sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;4-methylbenzonitrile?

The IUPAC name of 3-bromo-4-chloropyridine;3-bromo-1H-pyridine-4-thione;2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[(3-bromo-4-pyridinyl)sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;4-methylbenzonitrile (CID 158427039) is 3-bromo-4-chloropyridine;3-bromo-1H-pyridine-4-thione;2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[(3-bromo-4-pyridinyl)sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;4-methylbenzonitrile.

What is the SMILES notation for 3-bromo-4-chloropyridine;3-bromo-1H-pyridine-4-thione;2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[(3-bromo-4-pyridinyl)sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;4-methylbenzonitrile?

The canonical SMILES for 3-bromo-4-chloropyridine;3-bromo-1H-pyridine-4-thione;2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[(3-bromo-4-pyridinyl)sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;4-methylbenzonitrile is CC(C)(Sc1ccncc1-c1ccc(C#N)cc1)C(=O)O.CCOC(=O)C(C)(C)Br.CCOC(=O)C(C)(C)Sc1ccncc1-c1ccc(C#N)cc1.CCOC(=O)C(C)(C)Sc1ccncc1Br.Cc1ccc(C#N)cc1.Clc1ccncc1Br.S=c1cc[nH]cc1Br.

What is the InChIKey of 3-bromo-4-chloropyridine;3-bromo-1H-pyridine-4-thione;2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[(3-bromo-4-pyridinyl)sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;4-methylbenzonitrile?

The InChIKey is HBEHQKVUPDKYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S.C16H14N2O2S.C11H14BrNO2S.C8H7N.C6H11BrO2.C5H3BrClN.C5H4BrNS/c1-4-22-17(21)18(2,3)23-16-9-10-20-12-15(16)14-7-5-13(11-19)6-8-14;1-16(2,15(19)20)21-14-7-8-18-10-13(14)12-5-3-11(9-17)4-6-12;1-4-15-10(14)11(2,3)16-9-5-6-13-7-8(9)12;1-7-2-4-8(6-9)5-3-7;1-4-9-5(8)6(2,3)7;6-4-3-8-2-1-5(4)7;6-4-3-7-2-1-5(4)8/h5-10,12H,4H2,1-3H3;3-8,10H,1-2H3,(H,19,20);5-7H,4H2,1-3H3;2-5H,1H3;4H2,1-3H3;1-3H;1-3H,(H,7,8).

What are the key properties of 3-bromo-4-chloropyridine;3-bromo-1H-pyridine-4-thione;2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[(3-bromo-4-pyridinyl)sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;4-methylbenzonitrile?

3-bromo-4-chloropyridine;3-bromo-1H-pyridine-4-thione;2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[(3-bromo-4-pyridinyl)sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;4-methylbenzonitrile has a molecular weight of 1623.71 g/mol, XLogP of 19.50, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-chloropyridine;3-bromo-1H-pyridine-4-thione;2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[(3-bromo-4-pyridinyl)sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;4-methylbenzonitrile is sourced from PubChem (CID 158427039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).