2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]thiopyran-1-ium

C15H15OS+ — CID 23266586

IUPAC2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]thiopyran-1-ium
SMILESCOc1ccc(-c2ccc3c([s+]2)CCC3)cc1
InChIInChI=1S/C15H15OS/c1-16-13-8-5-12(6-9-13)15-10-7-11-3-2-4-14(11)17-15/h5-10H,2-4H2,1H3/q+1
InChIKeyOQUNDMAHPLRDNN-UHFFFAOYSA-N
MW243.35 g/mol
LogP4.19
Rot. Bonds2

About 2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]thiopyran-1-ium

2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]thiopyran-1-ium (PubChem CID 23266586) has the molecular formula C15H15OS+ and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]thiopyran-1-ium.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]thiopyran-1-ium
PubChem CID23266586
Molecular FormulaC15H15OS+
Molecular Weight243.35 g/mol
Exact Mass243.08
IUPAC Name2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]thiopyran-1-ium
SMILESCOc1ccc(-c2ccc3c([s+]2)CCC3)cc1
InChIInChI=1S/C15H15OS/c1-16-13-8-5-12(6-9-13)15-10-7-11-3-2-4-14(11)17-15/h5-10H,2-4H2,1H3/q+1
InChIKeyOQUNDMAHPLRDNN-UHFFFAOYSA-N
XLogP4.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]thiopyran-1-ium?
The IUPAC name of 2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]thiopyran-1-ium (CID 23266586) is 2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]thiopyran-1-ium.
What is the SMILES notation for 2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]thiopyran-1-ium?
The canonical SMILES for 2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]thiopyran-1-ium is COc1ccc(-c2ccc3c([s+]2)CCC3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]thiopyran-1-ium?
The InChIKey is OQUNDMAHPLRDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15OS/c1-16-13-8-5-12(6-9-13)15-10-7-11-3-2-4-14(11)17-15/h5-10H,2-4H2,1H3/q+1.
What are the key properties of 2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]thiopyran-1-ium?
2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]thiopyran-1-ium has a molecular weight of 243.35 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]thiopyran-1-ium is sourced from PubChem (CID 23266586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).