1'-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]

C16H25NS — CID 90667190

IUPAC1'-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]
SMILESCCCCN1CCC2(CCCc3sccc32)CC1
InChIInChI=1S/C16H25NS/c1-2-3-10-17-11-8-16(9-12-17)7-4-5-15-14(16)6-13-18-15/h6,13H,2-5,7-12H2,1H3
InChIKeySNEWNKNEIHDASS-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.22
Rot. Bonds3

About 1'-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]

1'-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] (PubChem CID 90667190) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is 1'-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine].

Molecular Properties

Compound Name1'-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]
PubChem CID90667190
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name1'-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]
SMILESCCCCN1CCC2(CCCc3sccc32)CC1
InChIInChI=1S/C16H25NS/c1-2-3-10-17-11-8-16(9-12-17)7-4-5-15-14(16)6-13-18-15/h6,13H,2-5,7-12H2,1H3
InChIKeySNEWNKNEIHDASS-UHFFFAOYSA-N
XLogP4.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]?
The IUPAC name of 1'-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] (CID 90667190) is 1'-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine].
What is the SMILES notation for 1'-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]?
The canonical SMILES for 1'-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] is CCCCN1CCC2(CCCc3sccc32)CC1.
What is the InChIKey of 1'-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]?
The InChIKey is SNEWNKNEIHDASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-2-3-10-17-11-8-16(9-12-17)7-4-5-15-14(16)6-13-18-15/h6,13H,2-5,7-12H2,1H3.
What are the key properties of 1'-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]?
1'-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] has a molecular weight of 263.45 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] is sourced from PubChem (CID 90667190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).