1-(2,4-dichlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine];hydrobromide

C19H20BrCl2NS — CID 12694079

IUPAC1-(2,4-dichlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine];hydrobromide
SMILESBr.CN1CCC2(CC1)SC(c1ccc(Cl)cc1Cl)c1ccccc12
InChIInChI=1S/C19H19Cl2NS.BrH/c1-22-10-8-19(9-11-22)16-5-3-2-4-14(16)18(23-19)15-7-6-13(20)12-17(15)21;/h2-7,12,18H,8-11H2,1H3;1H
InChIKeyXFZZJTZVKSYMEA-UHFFFAOYSA-N
MW445.25 g/mol
LogP6.33
Rot. Bonds1

About 1-(2,4-dichlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine];hydrobromide

1-(2,4-dichlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine];hydrobromide (PubChem CID 12694079) has the molecular formula C19H20BrCl2NS and a molecular weight of 445.25 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine];hydrobromide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine];hydrobromide
PubChem CID12694079
Molecular FormulaC19H20BrCl2NS
Molecular Weight445.25 g/mol
Exact Mass442.99
IUPAC Name1-(2,4-dichlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine];hydrobromide
SMILESBr.CN1CCC2(CC1)SC(c1ccc(Cl)cc1Cl)c1ccccc12
InChIInChI=1S/C19H19Cl2NS.BrH/c1-22-10-8-19(9-11-22)16-5-3-2-4-14(16)18(23-19)15-7-6-13(20)12-17(15)21;/h2-7,12,18H,8-11H2,1H3;1H
InChIKeyXFZZJTZVKSYMEA-UHFFFAOYSA-N
XLogP6.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.25
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine];hydrobromide?
The IUPAC name of 1-(2,4-dichlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine];hydrobromide (CID 12694079) is 1-(2,4-dichlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine];hydrobromide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine];hydrobromide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine];hydrobromide is Br.CN1CCC2(CC1)SC(c1ccc(Cl)cc1Cl)c1ccccc12.
What is the InChIKey of 1-(2,4-dichlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine];hydrobromide?
The InChIKey is XFZZJTZVKSYMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NS.BrH/c1-22-10-8-19(9-11-22)16-5-3-2-4-14(16)18(23-19)15-7-6-13(20)12-17(15)21;/h2-7,12,18H,8-11H2,1H3;1H.
What are the key properties of 1-(2,4-dichlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine];hydrobromide?
1-(2,4-dichlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine];hydrobromide has a molecular weight of 445.25 g/mol, XLogP of 6.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine];hydrobromide is sourced from PubChem (CID 12694079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).