(2S)-2-(2-chlorophenyl)-4-piperidin-1-yl-2,3-dihydrothiopyran-6-thione

C16H18ClNS2 — CID 28950638

IUPAC(2S)-2-(2-chlorophenyl)-4-piperidin-1-yl-2,3-dihydrothiopyran-6-thione
SMILESS=C1C=C(N2CCCCC2)C[C@@H](c2ccccc2Cl)S1
InChIInChI=1S/C16H18ClNS2/c17-14-7-3-2-6-13(14)15-10-12(11-16(19)20-15)18-8-4-1-5-9-18/h2-3,6-7,11,15H,1,4-5,8-10H2/t15-/m0/s1
InChIKeyLBUFOOBHQSUXAX-HNNXBMFYSA-N
MW323.91 g/mol
LogP5.22
Rot. Bonds2

About (2S)-2-(2-chlorophenyl)-4-piperidin-1-yl-2,3-dihydrothiopyran-6-thione

(2S)-2-(2-chlorophenyl)-4-piperidin-1-yl-2,3-dihydrothiopyran-6-thione (PubChem CID 28950638) has the molecular formula C16H18ClNS2 and a molecular weight of 323.91 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenyl)-4-piperidin-1-yl-2,3-dihydrothiopyran-6-thione.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenyl)-4-piperidin-1-yl-2,3-dihydrothiopyran-6-thione
PubChem CID28950638
Molecular FormulaC16H18ClNS2
Molecular Weight323.91 g/mol
Exact Mass323.06
IUPAC Name(2S)-2-(2-chlorophenyl)-4-piperidin-1-yl-2,3-dihydrothiopyran-6-thione
SMILESS=C1C=C(N2CCCCC2)C[C@@H](c2ccccc2Cl)S1
InChIInChI=1S/C16H18ClNS2/c17-14-7-3-2-6-13(14)15-10-12(11-16(19)20-15)18-8-4-1-5-9-18/h2-3,6-7,11,15H,1,4-5,8-10H2/t15-/m0/s1
InChIKeyLBUFOOBHQSUXAX-HNNXBMFYSA-N
XLogP5.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.91
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenyl)-4-piperidin-1-yl-2,3-dihydrothiopyran-6-thione?
The IUPAC name of (2S)-2-(2-chlorophenyl)-4-piperidin-1-yl-2,3-dihydrothiopyran-6-thione (CID 28950638) is (2S)-2-(2-chlorophenyl)-4-piperidin-1-yl-2,3-dihydrothiopyran-6-thione.
What is the SMILES notation for (2S)-2-(2-chlorophenyl)-4-piperidin-1-yl-2,3-dihydrothiopyran-6-thione?
The canonical SMILES for (2S)-2-(2-chlorophenyl)-4-piperidin-1-yl-2,3-dihydrothiopyran-6-thione is S=C1C=C(N2CCCCC2)C[C@@H](c2ccccc2Cl)S1.
What is the InChIKey of (2S)-2-(2-chlorophenyl)-4-piperidin-1-yl-2,3-dihydrothiopyran-6-thione?
The InChIKey is LBUFOOBHQSUXAX-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18ClNS2/c17-14-7-3-2-6-13(14)15-10-12(11-16(19)20-15)18-8-4-1-5-9-18/h2-3,6-7,11,15H,1,4-5,8-10H2/t15-/m0/s1.
What are the key properties of (2S)-2-(2-chlorophenyl)-4-piperidin-1-yl-2,3-dihydrothiopyran-6-thione?
(2S)-2-(2-chlorophenyl)-4-piperidin-1-yl-2,3-dihydrothiopyran-6-thione has a molecular weight of 323.91 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chlorophenyl)-4-piperidin-1-yl-2,3-dihydrothiopyran-6-thione is sourced from PubChem (CID 28950638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).