1-benzyl-4-(3,4-dihydro-2H-thiochromen-2-yl)piperidine

C21H25NS — CID 45487204

IUPAC1-benzyl-4-(3,4-dihydro-2H-thiochromen-2-yl)piperidine
SMILESc1ccc(CN2CCC(C3CCc4ccccc4S3)CC2)cc1
InChIInChI=1S/C21H25NS/c1-2-6-17(7-3-1)16-22-14-12-19(13-15-22)21-11-10-18-8-4-5-9-20(18)23-21/h1-9,19,21H,10-16H2
InChIKeySBKITGWWLXUSCG-UHFFFAOYSA-N
MW323.50 g/mol
LogP5.01
Rot. Bonds3

About 1-benzyl-4-(3,4-dihydro-2H-thiochromen-2-yl)piperidine

1-benzyl-4-(3,4-dihydro-2H-thiochromen-2-yl)piperidine (PubChem CID 45487204) has the molecular formula C21H25NS and a molecular weight of 323.50 g/mol. Its IUPAC name is 1-benzyl-4-(3,4-dihydro-2H-thiochromen-2-yl)piperidine.

Molecular Properties

Compound Name1-benzyl-4-(3,4-dihydro-2H-thiochromen-2-yl)piperidine
PubChem CID45487204
Molecular FormulaC21H25NS
Molecular Weight323.50 g/mol
Exact Mass323.17
IUPAC Name1-benzyl-4-(3,4-dihydro-2H-thiochromen-2-yl)piperidine
SMILESc1ccc(CN2CCC(C3CCc4ccccc4S3)CC2)cc1
InChIInChI=1S/C21H25NS/c1-2-6-17(7-3-1)16-22-14-12-19(13-15-22)21-11-10-18-8-4-5-9-20(18)23-21/h1-9,19,21H,10-16H2
InChIKeySBKITGWWLXUSCG-UHFFFAOYSA-N
XLogP5.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3,4-dihydro-2H-thiochromen-2-yl)piperidine?
The IUPAC name of 1-benzyl-4-(3,4-dihydro-2H-thiochromen-2-yl)piperidine (CID 45487204) is 1-benzyl-4-(3,4-dihydro-2H-thiochromen-2-yl)piperidine.
What is the SMILES notation for 1-benzyl-4-(3,4-dihydro-2H-thiochromen-2-yl)piperidine?
The canonical SMILES for 1-benzyl-4-(3,4-dihydro-2H-thiochromen-2-yl)piperidine is c1ccc(CN2CCC(C3CCc4ccccc4S3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-(3,4-dihydro-2H-thiochromen-2-yl)piperidine?
The InChIKey is SBKITGWWLXUSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NS/c1-2-6-17(7-3-1)16-22-14-12-19(13-15-22)21-11-10-18-8-4-5-9-20(18)23-21/h1-9,19,21H,10-16H2.
What are the key properties of 1-benzyl-4-(3,4-dihydro-2H-thiochromen-2-yl)piperidine?
1-benzyl-4-(3,4-dihydro-2H-thiochromen-2-yl)piperidine has a molecular weight of 323.50 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3,4-dihydro-2H-thiochromen-2-yl)piperidine is sourced from PubChem (CID 45487204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).