1-(6-methylsulfanyl-2-phenyl-2,3-dihydrothiopyran-4-ylidene)piperidin-1-ium

C17H22NS2+ — CID 134105076

IUPAC1-(6-methylsulfanyl-2-phenyl-2,3-dihydrothiopyran-4-ylidene)piperidin-1-ium
SMILESCSC1=CC(=[N+]2CCCCC2)CC(c2ccccc2)S1
InChIInChI=1S/C17H22NS2/c1-19-17-13-15(18-10-6-3-7-11-18)12-16(20-17)14-8-4-2-5-9-14/h2,4-5,8-9,13,16H,3,6-7,10-12H2,1H3/q+1
InChIKeyHQPNIQJBIMONHG-UHFFFAOYSA-N
MW304.50 g/mol
LogP4.71
Rot. Bonds2

About 1-(6-methylsulfanyl-2-phenyl-2,3-dihydrothiopyran-4-ylidene)piperidin-1-ium

1-(6-methylsulfanyl-2-phenyl-2,3-dihydrothiopyran-4-ylidene)piperidin-1-ium (PubChem CID 134105076) has the molecular formula C17H22NS2+ and a molecular weight of 304.50 g/mol. Its IUPAC name is 1-(6-methylsulfanyl-2-phenyl-2,3-dihydrothiopyran-4-ylidene)piperidin-1-ium.

Molecular Properties

Compound Name1-(6-methylsulfanyl-2-phenyl-2,3-dihydrothiopyran-4-ylidene)piperidin-1-ium
PubChem CID134105076
Molecular FormulaC17H22NS2+
Molecular Weight304.50 g/mol
Exact Mass304.12
IUPAC Name1-(6-methylsulfanyl-2-phenyl-2,3-dihydrothiopyran-4-ylidene)piperidin-1-ium
SMILESCSC1=CC(=[N+]2CCCCC2)CC(c2ccccc2)S1
InChIInChI=1S/C17H22NS2/c1-19-17-13-15(18-10-6-3-7-11-18)12-16(20-17)14-8-4-2-5-9-14/h2,4-5,8-9,13,16H,3,6-7,10-12H2,1H3/q+1
InChIKeyHQPNIQJBIMONHG-UHFFFAOYSA-N
XLogP4.71
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(6-methylsulfanyl-2-phenyl-2,3-dihydrothiopyran-4-ylidene)piperidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylsulfanyl-2-phenyl-2,3-dihydrothiopyran-4-ylidene)piperidin-1-ium?
The IUPAC name of 1-(6-methylsulfanyl-2-phenyl-2,3-dihydrothiopyran-4-ylidene)piperidin-1-ium (CID 134105076) is 1-(6-methylsulfanyl-2-phenyl-2,3-dihydrothiopyran-4-ylidene)piperidin-1-ium.
What is the SMILES notation for 1-(6-methylsulfanyl-2-phenyl-2,3-dihydrothiopyran-4-ylidene)piperidin-1-ium?
The canonical SMILES for 1-(6-methylsulfanyl-2-phenyl-2,3-dihydrothiopyran-4-ylidene)piperidin-1-ium is CSC1=CC(=[N+]2CCCCC2)CC(c2ccccc2)S1.
What is the InChIKey of 1-(6-methylsulfanyl-2-phenyl-2,3-dihydrothiopyran-4-ylidene)piperidin-1-ium?
The InChIKey is HQPNIQJBIMONHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NS2/c1-19-17-13-15(18-10-6-3-7-11-18)12-16(20-17)14-8-4-2-5-9-14/h2,4-5,8-9,13,16H,3,6-7,10-12H2,1H3/q+1.
What are the key properties of 1-(6-methylsulfanyl-2-phenyl-2,3-dihydrothiopyran-4-ylidene)piperidin-1-ium?
1-(6-methylsulfanyl-2-phenyl-2,3-dihydrothiopyran-4-ylidene)piperidin-1-ium has a molecular weight of 304.50 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylsulfanyl-2-phenyl-2,3-dihydrothiopyran-4-ylidene)piperidin-1-ium is sourced from PubChem (CID 134105076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).