3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride

C22H24Cl3NO3S — CID 66655210

IUPAC3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1cc(SCc3c(Cl)cccc3Cl)ccc12
InChIInChI=1S/C22H23Cl2NO3S.ClH/c23-18-2-1-3-19(24)16(18)13-29-15-4-5-17-20(12-15)28-14-22(17)7-10-25(11-8-22)9-6-21(26)27;/h1-5,12H,6-11,13-14H2,(H,26,27);1H
InChIKeyBCFLIUJPZYQFET-UHFFFAOYSA-N
MW488.86 g/mol
LogP5.91
Rot. Bonds6

About 3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride

3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (PubChem CID 66655210) has the molecular formula C22H24Cl3NO3S and a molecular weight of 488.86 g/mol. Its IUPAC name is 3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
PubChem CID66655210
Molecular FormulaC22H24Cl3NO3S
Molecular Weight488.86 g/mol
Exact Mass487.05
IUPAC Name3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1cc(SCc3c(Cl)cccc3Cl)ccc12
InChIInChI=1S/C22H23Cl2NO3S.ClH/c23-18-2-1-3-19(24)16(18)13-29-15-4-5-17-20(12-15)28-14-22(17)7-10-25(11-8-22)9-6-21(26)27;/h1-5,12H,6-11,13-14H2,(H,26,27);1H
InChIKeyBCFLIUJPZYQFET-UHFFFAOYSA-N
XLogP5.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.86
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (CID 66655210) is 3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCN1CCC2(CC1)COc1cc(SCc3c(Cl)cccc3Cl)ccc12.
What is the InChIKey of 3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The InChIKey is BCFLIUJPZYQFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO3S.ClH/c23-18-2-1-3-19(24)16(18)13-29-15-4-5-17-20(12-15)28-14-22(17)7-10-25(11-8-22)9-6-21(26)27;/h1-5,12H,6-11,13-14H2,(H,26,27);1H.
What are the key properties of 3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride has a molecular weight of 488.86 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 66655210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).