butyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate

C19H23O3S+ — CID 18350228

IUPACbutyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate
SMILESCCCCOC(=O)Oc1ccc2c([S+]3CCCC3)cccc2c1
InChIInChI=1S/C19H23O3S/c1-2-3-11-21-19(20)22-16-9-10-17-15(14-16)7-6-8-18(17)23-12-4-5-13-23/h6-10,14H,2-5,11-13H2,1H3/q+1
InChIKeyMOBDIYLXNGTLNN-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.93
Rot. Bonds5

About butyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate

butyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate (PubChem CID 18350228) has the molecular formula C19H23O3S+ and a molecular weight of 331.46 g/mol. Its IUPAC name is butyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate.

Molecular Properties

Compound Namebutyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate
PubChem CID18350228
Molecular FormulaC19H23O3S+
Molecular Weight331.46 g/mol
Exact Mass331.14
IUPAC Namebutyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate
SMILESCCCCOC(=O)Oc1ccc2c([S+]3CCCC3)cccc2c1
InChIInChI=1S/C19H23O3S/c1-2-3-11-21-19(20)22-16-9-10-17-15(14-16)7-6-8-18(17)23-12-4-5-13-23/h6-10,14H,2-5,11-13H2,1H3/q+1
InChIKeyMOBDIYLXNGTLNN-UHFFFAOYSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate?
The IUPAC name of butyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate (CID 18350228) is butyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate.
What is the SMILES notation for butyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate?
The canonical SMILES for butyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate is CCCCOC(=O)Oc1ccc2c([S+]3CCCC3)cccc2c1.
What is the InChIKey of butyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate?
The InChIKey is MOBDIYLXNGTLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23O3S/c1-2-3-11-21-19(20)22-16-9-10-17-15(14-16)7-6-8-18(17)23-12-4-5-13-23/h6-10,14H,2-5,11-13H2,1H3/q+1.
What are the key properties of butyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate?
butyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate has a molecular weight of 331.46 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate is sourced from PubChem (CID 18350228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).