1'-(3-cyclohexylsulfanylpropyl)spiro[1H-2-benzofuran-3,4'-piperidine]

C21H31NOS — CID 10246993

IUPAC1'-(3-cyclohexylsulfanylpropyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc2c(c1)COC21CCN(CCCSC2CCCCC2)CC1
InChIInChI=1S/C21H31NOS/c1-2-8-19(9-3-1)24-16-6-13-22-14-11-21(12-15-22)20-10-5-4-7-18(20)17-23-21/h4-5,7,10,19H,1-3,6,8-9,11-17H2
InChIKeyWFQRTFILFISXDR-UHFFFAOYSA-N
MW345.55 g/mol
LogP4.96
Rot. Bonds5

About 1'-(3-cyclohexylsulfanylpropyl)spiro[1H-2-benzofuran-3,4'-piperidine]

1'-(3-cyclohexylsulfanylpropyl)spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 10246993) has the molecular formula C21H31NOS and a molecular weight of 345.55 g/mol. Its IUPAC name is 1'-(3-cyclohexylsulfanylpropyl)spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-(3-cyclohexylsulfanylpropyl)spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID10246993
Molecular FormulaC21H31NOS
Molecular Weight345.55 g/mol
Exact Mass345.21
IUPAC Name1'-(3-cyclohexylsulfanylpropyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc2c(c1)COC21CCN(CCCSC2CCCCC2)CC1
InChIInChI=1S/C21H31NOS/c1-2-8-19(9-3-1)24-16-6-13-22-14-11-21(12-15-22)20-10-5-4-7-18(20)17-23-21/h4-5,7,10,19H,1-3,6,8-9,11-17H2
InChIKeyWFQRTFILFISXDR-UHFFFAOYSA-N
XLogP4.96
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-(3-cyclohexylsulfanylpropyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-(3-cyclohexylsulfanylpropyl)spiro[1H-2-benzofuran-3,4'-piperidine] (CID 10246993) is 1'-(3-cyclohexylsulfanylpropyl)spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-(3-cyclohexylsulfanylpropyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-(3-cyclohexylsulfanylpropyl)spiro[1H-2-benzofuran-3,4'-piperidine] is c1ccc2c(c1)COC21CCN(CCCSC2CCCCC2)CC1.
What is the InChIKey of 1'-(3-cyclohexylsulfanylpropyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is WFQRTFILFISXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NOS/c1-2-8-19(9-3-1)24-16-6-13-22-14-11-21(12-15-22)20-10-5-4-7-18(20)17-23-21/h4-5,7,10,19H,1-3,6,8-9,11-17H2.
What are the key properties of 1'-(3-cyclohexylsulfanylpropyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-(3-cyclohexylsulfanylpropyl)spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 345.55 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-cyclohexylsulfanylpropyl)spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 10246993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).