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

C19H25OS+ — CID 58364006

IUPAC2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium
SMILESCC1CCC[S+]1c1ccc(OC(C)(C)C)c2ccccc12
InChIInChI=1S/C19H25OS/c1-14-8-7-13-21(14)18-12-11-17(20-19(2,3)4)15-9-5-6-10-16(15)18/h5-6,9-12,14H,7-8,13H2,1-4H3/q+1
InChIKeyPTIOFGJBPWCTRY-UHFFFAOYSA-N
MW301.48 g/mol
LogP5.18
Rot. Bonds2

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

2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium (PubChem CID 58364006) has the molecular formula C19H25OS+ and a molecular weight of 301.48 g/mol. Its IUPAC name is 2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

Compound Name2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium
PubChem CID58364006
Molecular FormulaC19H25OS+
Molecular Weight301.48 g/mol
Exact Mass301.16
IUPAC Name2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium
SMILESCC1CCC[S+]1c1ccc(OC(C)(C)C)c2ccccc12
InChIInChI=1S/C19H25OS/c1-14-8-7-13-21(14)18-12-11-17(20-19(2,3)4)15-9-5-6-10-16(15)18/h5-6,9-12,14H,7-8,13H2,1-4H3/q+1
InChIKeyPTIOFGJBPWCTRY-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 2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium?
The IUPAC name of 2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium (CID 58364006) is 2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium.
What is the SMILES notation for 2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium?
The canonical SMILES for 2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium is CC1CCC[S+]1c1ccc(OC(C)(C)C)c2ccccc12.
What is the InChIKey of 2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium?
The InChIKey is PTIOFGJBPWCTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25OS/c1-14-8-7-13-21(14)18-12-11-17(20-19(2,3)4)15-9-5-6-10-16(15)18/h5-6,9-12,14H,7-8,13H2,1-4H3/q+1.
What are the key properties of 2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium?
2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-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 2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 58364006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).