4-(thian-1-ium-1-yl)naphthalen-1-olate

C15H16OS — CID 20589025

IUPAC4-(thian-1-ium-1-yl)naphthalen-1-olate
SMILES[O-]c1ccc([S+]2CCCCC2)c2ccccc12
InChIInChI=1S/C15H16OS/c16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14/h2-3,6-9H,1,4-5,10-11H2
InChIKeyVWDQQWMJANCDBB-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.07
Rot. Bonds1

About 4-(thian-1-ium-1-yl)naphthalen-1-olate

4-(thian-1-ium-1-yl)naphthalen-1-olate (PubChem CID 20589025) has the molecular formula C15H16OS and a molecular weight of 244.36 g/mol. Its IUPAC name is 4-(thian-1-ium-1-yl)naphthalen-1-olate.

Molecular Properties

Compound Name4-(thian-1-ium-1-yl)naphthalen-1-olate
PubChem CID20589025
Molecular FormulaC15H16OS
Molecular Weight244.36 g/mol
Exact Mass244.09
IUPAC Name4-(thian-1-ium-1-yl)naphthalen-1-olate
SMILES[O-]c1ccc([S+]2CCCCC2)c2ccccc12
InChIInChI=1S/C15H16OS/c16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14/h2-3,6-9H,1,4-5,10-11H2
InChIKeyVWDQQWMJANCDBB-UHFFFAOYSA-N
XLogP3.07
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.07
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 4-(thian-1-ium-1-yl)naphthalen-1-olate?
The IUPAC name of 4-(thian-1-ium-1-yl)naphthalen-1-olate (CID 20589025) is 4-(thian-1-ium-1-yl)naphthalen-1-olate.
What is the SMILES notation for 4-(thian-1-ium-1-yl)naphthalen-1-olate?
The canonical SMILES for 4-(thian-1-ium-1-yl)naphthalen-1-olate is [O-]c1ccc([S+]2CCCCC2)c2ccccc12.
What is the InChIKey of 4-(thian-1-ium-1-yl)naphthalen-1-olate?
The InChIKey is VWDQQWMJANCDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16OS/c16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14/h2-3,6-9H,1,4-5,10-11H2.
What are the key properties of 4-(thian-1-ium-1-yl)naphthalen-1-olate?
4-(thian-1-ium-1-yl)naphthalen-1-olate has a molecular weight of 244.36 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thian-1-ium-1-yl)naphthalen-1-olate is sourced from PubChem (CID 20589025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).