1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium

C19H25OS+ — CID 140816243

IUPAC1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium
SMILESCC(C)(C)Oc1ccc([S+]2CCCCC2)c2ccccc12
InChIInChI=1S/C19H25OS/c1-19(2,3)20-17-11-12-18(21-13-7-4-8-14-21)16-10-6-5-9-15(16)17/h5-6,9-12H,4,7-8,13-14H2,1-3H3/q+1
InChIKeyJEWGRVQBMIGFOG-UHFFFAOYSA-N
MW301.48 g/mol
LogP5.18
Rot. Bonds2

About 1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium

1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium (PubChem CID 140816243) has the molecular formula C19H25OS+ and a molecular weight of 301.48 g/mol. Its IUPAC name is 1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium.

Molecular Properties

Compound Name1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium
PubChem CID140816243
Molecular FormulaC19H25OS+
Molecular Weight301.48 g/mol
Exact Mass301.16
IUPAC Name1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium
SMILESCC(C)(C)Oc1ccc([S+]2CCCCC2)c2ccccc12
InChIInChI=1S/C19H25OS/c1-19(2,3)20-17-11-12-18(21-13-7-4-8-14-21)16-10-6-5-9-15(16)17/h5-6,9-12H,4,7-8,13-14H2,1-3H3/q+1
InChIKeyJEWGRVQBMIGFOG-UHFFFAOYSA-N
XLogP5.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.48
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 161464369
1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-(4-propan-2-yloxynaphthalen-1-yl)thian-1-ium;1-(4-propan-2-yloxynaphthalen-1-yl)thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 160921000
1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 167552056
2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium
CID 58364006
1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-(4-propan-2-yloxynaphthalen-1-yl)thian-1-ium;1-(4-propan-2-yloxynaphthalen-1-yl)thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
CID 164968265
1-(4-methylnaphthalen-1-yl)thian-1-ium
CID 59080190
[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate
CID 140816173
methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 58520264
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
[4-(thian-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate
CID 159315312
2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169017537
dimethyl-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]sulfanium
CID 140681326

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium?
The IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium (CID 140816243) is 1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium.
What is the SMILES notation for 1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium?
The canonical SMILES for 1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium is CC(C)(C)Oc1ccc([S+]2CCCCC2)c2ccccc12.
What is the InChIKey of 1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium?
The InChIKey is JEWGRVQBMIGFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25OS/c1-19(2,3)20-17-11-12-18(21-13-7-4-8-14-21)16-10-6-5-9-15(16)17/h5-6,9-12H,4,7-8,13-14H2,1-3H3/q+1.
What are the key properties of 1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium?
1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium has a molecular weight of 301.48 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium is sourced from PubChem (CID 140816243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).