1'-methyl-1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]

C19H21NS — CID 12694061

IUPAC1'-methyl-1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]
SMILESCN1CCC2(CC1)SC(c1ccccc1)c1ccccc12
InChIInChI=1S/C19H21NS/c1-20-13-11-19(12-14-20)17-10-6-5-9-16(17)18(21-19)15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3
InChIKeyGOJJDUYHEGTUHK-UHFFFAOYSA-N
MW295.45 g/mol
LogP4.44
Rot. Bonds1

About 1'-methyl-1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]

1'-methyl-1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine] (PubChem CID 12694061) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is 1'-methyl-1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine].

Molecular Properties

Compound Name1'-methyl-1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]
PubChem CID12694061
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC Name1'-methyl-1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]
SMILESCN1CCC2(CC1)SC(c1ccccc1)c1ccccc12
InChIInChI=1S/C19H21NS/c1-20-13-11-19(12-14-20)17-10-6-5-9-16(17)18(21-19)15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3
InChIKeyGOJJDUYHEGTUHK-UHFFFAOYSA-N
XLogP4.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-methyl-1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]?
The IUPAC name of 1'-methyl-1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine] (CID 12694061) is 1'-methyl-1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine].
What is the SMILES notation for 1'-methyl-1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]?
The canonical SMILES for 1'-methyl-1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine] is CN1CCC2(CC1)SC(c1ccccc1)c1ccccc12.
What is the InChIKey of 1'-methyl-1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]?
The InChIKey is GOJJDUYHEGTUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-20-13-11-19(12-14-20)17-10-6-5-9-16(17)18(21-19)15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3.
What are the key properties of 1'-methyl-1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]?
1'-methyl-1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine] has a molecular weight of 295.45 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine] is sourced from PubChem (CID 12694061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).