1'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]

C19H29NS — CID 90667189

IUPAC1'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]
SMILESc1cc2c(s1)CCCC21CCN(CC2CCCCC2)CC1
InChIInChI=1S/C19H29NS/c1-2-5-16(6-3-1)15-20-12-10-19(11-13-20)9-4-7-18-17(19)8-14-21-18/h8,14,16H,1-7,9-13,15H2
InChIKeyYQUVZGKUUQEDRK-UHFFFAOYSA-N
MW303.51 g/mol
LogP5.00
Rot. Bonds2

About 1'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]

1'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] (PubChem CID 90667189) has the molecular formula C19H29NS and a molecular weight of 303.51 g/mol. Its IUPAC name is 1'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine].

Molecular Properties

Compound Name1'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]
PubChem CID90667189
Molecular FormulaC19H29NS
Molecular Weight303.51 g/mol
Exact Mass303.20
IUPAC Name1'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]
SMILESc1cc2c(s1)CCCC21CCN(CC2CCCCC2)CC1
InChIInChI=1S/C19H29NS/c1-2-5-16(6-3-1)15-20-12-10-19(11-13-20)9-4-7-18-17(19)8-14-21-18/h8,14,16H,1-7,9-13,15H2
InChIKeyYQUVZGKUUQEDRK-UHFFFAOYSA-N
XLogP5.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.51
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]?
The IUPAC name of 1'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] (CID 90667189) is 1'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine].
What is the SMILES notation for 1'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]?
The canonical SMILES for 1'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] is c1cc2c(s1)CCCC21CCN(CC2CCCCC2)CC1.
What is the InChIKey of 1'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]?
The InChIKey is YQUVZGKUUQEDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NS/c1-2-5-16(6-3-1)15-20-12-10-19(11-13-20)9-4-7-18-17(19)8-14-21-18/h8,14,16H,1-7,9-13,15H2.
What are the key properties of 1'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]?
1'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] has a molecular weight of 303.51 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] is sourced from PubChem (CID 90667189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).