1-(7-ethoxynaphthalen-1-yl)thiolan-1-ium

C16H19OS+ — CID 18350191

IUPAC1-(7-ethoxynaphthalen-1-yl)thiolan-1-ium
SMILESCCOc1ccc2cccc([S+]3CCCC3)c2c1
InChIInChI=1S/C16H19OS/c1-2-17-14-9-8-13-6-5-7-16(15(13)12-14)18-10-3-4-11-18/h5-9,12H,2-4,10-11H2,1H3/q+1
InChIKeyUYARKEUELDUGDD-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.01
Rot. Bonds3

About 1-(7-ethoxynaphthalen-1-yl)thiolan-1-ium

1-(7-ethoxynaphthalen-1-yl)thiolan-1-ium (PubChem CID 18350191) has the molecular formula C16H19OS+ and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-(7-ethoxynaphthalen-1-yl)thiolan-1-ium.

Molecular Properties

Compound Name1-(7-ethoxynaphthalen-1-yl)thiolan-1-ium
PubChem CID18350191
Molecular FormulaC16H19OS+
Molecular Weight259.39 g/mol
Exact Mass259.12
IUPAC Name1-(7-ethoxynaphthalen-1-yl)thiolan-1-ium
SMILESCCOc1ccc2cccc([S+]3CCCC3)c2c1
InChIInChI=1S/C16H19OS/c1-2-17-14-9-8-13-6-5-7-16(15(13)12-14)18-10-3-4-11-18/h5-9,12H,2-4,10-11H2,1H3/q+1
InChIKeyUYARKEUELDUGDD-UHFFFAOYSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.01
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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Related Compounds

1,7-diethoxynaphthalene
CID 13359547
2-ethoxynaphthalene
CID 118978197
7-ethoxynaphthalene-1-carbaldehyde
CID 123261144
butyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate
CID 18350228
2,6-diethoxyanthracene
CID 12651989
ethoxyethane;2-ethoxynaphthalene
CID 118982387
3-(7-ethoxynaphthalen-1-yl)propan-1-amine
CID 19085994
1-bromo-6-ethoxynaphthalene
CID 151004603
1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium
CID 160582295
5-(3-ethoxyphenyl)dibenzothiophen-5-ium
CID 144723527
2-bromo-7-ethoxynaphthalene
CID 22240149
5,21-diethoxy-N,N-dimethyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-amine
CID 135010391

Frequently Asked Questions

What is the IUPAC name of 1-(7-ethoxynaphthalen-1-yl)thiolan-1-ium?
The IUPAC name of 1-(7-ethoxynaphthalen-1-yl)thiolan-1-ium (CID 18350191) is 1-(7-ethoxynaphthalen-1-yl)thiolan-1-ium.
What is the SMILES notation for 1-(7-ethoxynaphthalen-1-yl)thiolan-1-ium?
The canonical SMILES for 1-(7-ethoxynaphthalen-1-yl)thiolan-1-ium is CCOc1ccc2cccc([S+]3CCCC3)c2c1.
What is the InChIKey of 1-(7-ethoxynaphthalen-1-yl)thiolan-1-ium?
The InChIKey is UYARKEUELDUGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19OS/c1-2-17-14-9-8-13-6-5-7-16(15(13)12-14)18-10-3-4-11-18/h5-9,12H,2-4,10-11H2,1H3/q+1.
What are the key properties of 1-(7-ethoxynaphthalen-1-yl)thiolan-1-ium?
1-(7-ethoxynaphthalen-1-yl)thiolan-1-ium has a molecular weight of 259.39 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethoxynaphthalen-1-yl)thiolan-1-ium is sourced from PubChem (CID 18350191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).