2-butoxy-1-naphthalen-1-ylthiolan-1-ium

C18H23OS+ — CID 21114108

IUPAC2-butoxy-1-naphthalen-1-ylthiolan-1-ium
SMILESCCCCOC1CCC[S+]1c1cccc2ccccc12
InChIInChI=1S/C18H23OS/c1-2-3-13-19-18-12-7-14-20(18)17-11-6-9-15-8-4-5-10-16(15)17/h4-6,8-11,18H,2-3,7,12-14H2,1H3/q+1
InChIKeyKDSMPWRNJRQEOB-UHFFFAOYSA-N
MW287.45 g/mol
LogP4.75
Rot. Bonds5

About 2-butoxy-1-naphthalen-1-ylthiolan-1-ium

2-butoxy-1-naphthalen-1-ylthiolan-1-ium (PubChem CID 21114108) has the molecular formula C18H23OS+ and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-butoxy-1-naphthalen-1-ylthiolan-1-ium.

Molecular Properties

Compound Name2-butoxy-1-naphthalen-1-ylthiolan-1-ium
PubChem CID21114108
Molecular FormulaC18H23OS+
Molecular Weight287.45 g/mol
Exact Mass287.15
IUPAC Name2-butoxy-1-naphthalen-1-ylthiolan-1-ium
SMILESCCCCOC1CCC[S+]1c1cccc2ccccc12
InChIInChI=1S/C18H23OS/c1-2-3-13-19-18-12-7-14-20(18)17-11-6-9-15-8-4-5-10-16(15)17/h4-6,8-11,18H,2-3,7,12-14H2,1H3/q+1
InChIKeyKDSMPWRNJRQEOB-UHFFFAOYSA-N
XLogP4.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butoxynaphthalene
CID 13262700
1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium
CID 156624350
3-ethoxy-1-naphthalen-1-ylthiolan-1-ium;octane-1-sulfonate
CID 87986670
2-butoxy-2,3-dihydrobenzo[g][1]benzofuran
CID 71816977
2-(2-butoxynaphthalen-1-yl)thiolane
CID 23149396
1-(4-methylnaphthalen-1-yl)-2-propylthiolan-1-ium
CID 58260953
3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium
CID 87515899
4-butoxy-5-naphthalen-1-yl-2,3-dihydro-1H-pyrrole
CID 173144085
butyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate
CID 18350228
(2R,4S)-4-butoxy-2-methyl-1,2,3,4-tetrahydroquinoline
CID 25242139
1-(hexoxymethyl)naphthalene
CID 18427527
heptane;phenanthrene
CID 157482146

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1-naphthalen-1-ylthiolan-1-ium?
The IUPAC name of 2-butoxy-1-naphthalen-1-ylthiolan-1-ium (CID 21114108) is 2-butoxy-1-naphthalen-1-ylthiolan-1-ium.
What is the SMILES notation for 2-butoxy-1-naphthalen-1-ylthiolan-1-ium?
The canonical SMILES for 2-butoxy-1-naphthalen-1-ylthiolan-1-ium is CCCCOC1CCC[S+]1c1cccc2ccccc12.
What is the InChIKey of 2-butoxy-1-naphthalen-1-ylthiolan-1-ium?
The InChIKey is KDSMPWRNJRQEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23OS/c1-2-3-13-19-18-12-7-14-20(18)17-11-6-9-15-8-4-5-10-16(15)17/h4-6,8-11,18H,2-3,7,12-14H2,1H3/q+1.
What are the key properties of 2-butoxy-1-naphthalen-1-ylthiolan-1-ium?
2-butoxy-1-naphthalen-1-ylthiolan-1-ium has a molecular weight of 287.45 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-naphthalen-1-ylthiolan-1-ium is sourced from PubChem (CID 21114108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).