1-[(2-phenyl-1,3-dithiolan-2-yl)methyl]piperidine;hydrochloride

C15H22ClNS2 — CID 11971446

IUPAC1-[(2-phenyl-1,3-dithiolan-2-yl)methyl]piperidine;hydrochloride
SMILESCl.c1ccc(C2(CN3CCCCC3)SCCS2)cc1
InChIInChI=1S/C15H21NS2.ClH/c1-3-7-14(8-4-1)15(17-11-12-18-15)13-16-9-5-2-6-10-16;/h1,3-4,7-8H,2,5-6,9-13H2;1H
InChIKeyDXZPFIBCFYYQHS-UHFFFAOYSA-N
MW315.93 g/mol
LogP4.23
Rot. Bonds3

About 1-[(2-phenyl-1,3-dithiolan-2-yl)methyl]piperidine;hydrochloride

1-[(2-phenyl-1,3-dithiolan-2-yl)methyl]piperidine;hydrochloride (PubChem CID 11971446) has the molecular formula C15H22ClNS2 and a molecular weight of 315.93 g/mol. Its IUPAC name is 1-[(2-phenyl-1,3-dithiolan-2-yl)methyl]piperidine;hydrochloride.

Molecular Properties

Compound Name1-[(2-phenyl-1,3-dithiolan-2-yl)methyl]piperidine;hydrochloride
PubChem CID11971446
Molecular FormulaC15H22ClNS2
Molecular Weight315.93 g/mol
Exact Mass315.09
IUPAC Name1-[(2-phenyl-1,3-dithiolan-2-yl)methyl]piperidine;hydrochloride
SMILESCl.c1ccc(C2(CN3CCCCC3)SCCS2)cc1
InChIInChI=1S/C15H21NS2.ClH/c1-3-7-14(8-4-1)15(17-11-12-18-15)13-16-9-5-2-6-10-16;/h1,3-4,7-8H,2,5-6,9-13H2;1H
InChIKeyDXZPFIBCFYYQHS-UHFFFAOYSA-N
XLogP4.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.93
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenyl-1,3-dithiolan-2-yl)methyl]piperidine;hydrochloride?
The IUPAC name of 1-[(2-phenyl-1,3-dithiolan-2-yl)methyl]piperidine;hydrochloride (CID 11971446) is 1-[(2-phenyl-1,3-dithiolan-2-yl)methyl]piperidine;hydrochloride.
What is the SMILES notation for 1-[(2-phenyl-1,3-dithiolan-2-yl)methyl]piperidine;hydrochloride?
The canonical SMILES for 1-[(2-phenyl-1,3-dithiolan-2-yl)methyl]piperidine;hydrochloride is Cl.c1ccc(C2(CN3CCCCC3)SCCS2)cc1.
What is the InChIKey of 1-[(2-phenyl-1,3-dithiolan-2-yl)methyl]piperidine;hydrochloride?
The InChIKey is DXZPFIBCFYYQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS2.ClH/c1-3-7-14(8-4-1)15(17-11-12-18-15)13-16-9-5-2-6-10-16;/h1,3-4,7-8H,2,5-6,9-13H2;1H.
What are the key properties of 1-[(2-phenyl-1,3-dithiolan-2-yl)methyl]piperidine;hydrochloride?
1-[(2-phenyl-1,3-dithiolan-2-yl)methyl]piperidine;hydrochloride has a molecular weight of 315.93 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenyl-1,3-dithiolan-2-yl)methyl]piperidine;hydrochloride is sourced from PubChem (CID 11971446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).