1-(2,4-dichlorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]

C18H17Cl2NS — CID 12694116

IUPAC1-(2,4-dichlorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]
SMILESClc1ccc(C2SC3(CCNCC3)c3ccccc32)c(Cl)c1
InChIInChI=1S/C18H17Cl2NS/c19-12-5-6-14(16(20)11-12)17-13-3-1-2-4-15(13)18(22-17)7-9-21-10-8-18/h1-6,11,17,21H,7-10H2
InChIKeyKOHLQAVODCKQCE-UHFFFAOYSA-N
MW350.31 g/mol
LogP5.41
Rot. Bonds1

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

1-(2,4-dichlorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine] (PubChem CID 12694116) has the molecular formula C18H17Cl2NS and a molecular weight of 350.31 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine].

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]
PubChem CID12694116
Molecular FormulaC18H17Cl2NS
Molecular Weight350.31 g/mol
Exact Mass349.05
IUPAC Name1-(2,4-dichlorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]
SMILESClc1ccc(C2SC3(CCNCC3)c3ccccc32)c(Cl)c1
InChIInChI=1S/C18H17Cl2NS/c19-12-5-6-14(16(20)11-12)17-13-3-1-2-4-15(13)18(22-17)7-9-21-10-8-18/h1-6,11,17,21H,7-10H2
InChIKeyKOHLQAVODCKQCE-UHFFFAOYSA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.31
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]?
The IUPAC name of 1-(2,4-dichlorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine] (CID 12694116) is 1-(2,4-dichlorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine].
What is the SMILES notation for 1-(2,4-dichlorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]?
The canonical SMILES for 1-(2,4-dichlorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine] is Clc1ccc(C2SC3(CCNCC3)c3ccccc32)c(Cl)c1.
What is the InChIKey of 1-(2,4-dichlorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]?
The InChIKey is KOHLQAVODCKQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NS/c19-12-5-6-14(16(20)11-12)17-13-3-1-2-4-15(13)18(22-17)7-9-21-10-8-18/h1-6,11,17,21H,7-10H2.
What are the key properties of 1-(2,4-dichlorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]?
1-(2,4-dichlorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine] has a molecular weight of 350.31 g/mol, XLogP of 5.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine] is sourced from PubChem (CID 12694116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).