(3-bromophenyl)-[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol;hydrochloride

C22H23BrCl2N2O2S — CID 87103278

About (3-bromophenyl)-[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol;hydrochloride

(3-bromophenyl)-[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol;hydrochloride (PubChem CID 87103278) has the molecular formula C22H23BrCl2N2O2S and a molecular weight of 530.32 g/mol. Its IUPAC name is (3-bromophenyl)-[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol;hydrochloride.

Molecular Properties

• Compound Name: (3-bromophenyl)-[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol;hydrochloride
• PubChem CID: 87103278
• Molecular Formula: C22H23BrCl2N2O2S
• Molecular Weight: 530.32 g/mol
• Exact Mass: 528.00
• IUPAC Name: (3-bromophenyl)-[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol;hydrochloride
• SMILES: Cl.SC(c1cccc(Br)c1)C1COC(CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
• InChI: InChI=1S/C22H22BrClN2O2S.ClH/c23-18-3-1-2-17(12-18)21(29)20-13-27-22(28-20,14-26-11-10-25-15-26)9-8-16-4-6-19(24)7-5-16;/h1-7,10-12,15,20-21,29H,8-9,13-14H2;1H
• InChIKey: CWFPDEQTZIKMDB-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 36.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.32
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol;hydrochloride?

The IUPAC name of (3-bromophenyl)-[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol;hydrochloride (CID 87103278) is (3-bromophenyl)-[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol;hydrochloride.

What is the SMILES notation for (3-bromophenyl)-[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol;hydrochloride?

The canonical SMILES for (3-bromophenyl)-[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol;hydrochloride is Cl.SC(c1cccc(Br)c1)C1COC(CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.

What is the InChIKey of (3-bromophenyl)-[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol;hydrochloride?

The InChIKey is CWFPDEQTZIKMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O2S.ClH/c23-18-3-1-2-17(12-18)21(29)20-13-27-22(28-20,14-26-11-10-25-15-26)9-8-16-4-6-19(24)7-5-16;/h1-7,10-12,15,20-21,29H,8-9,13-14H2;1H.

What are the key properties of (3-bromophenyl)-[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol;hydrochloride?

(3-bromophenyl)-[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol;hydrochloride has a molecular weight of 530.32 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromophenyl)-[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol;hydrochloride is sourced from PubChem (CID 87103278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).