4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium

C14H21O2S+ — CID 140816185

IUPAC4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium
SMILESCC(C)(C)Oc1ccc([S+]2CCOCC2)cc1
InChIInChI=1S/C14H21O2S/c1-14(2,3)16-12-4-6-13(7-5-12)17-10-8-15-9-11-17/h4-7H,8-11H2,1-3H3/q+1
InChIKeyLTXKFFXDMVYWRM-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.87
Rot. Bonds2

About 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium

4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium (PubChem CID 140816185) has the molecular formula C14H21O2S+ and a molecular weight of 253.39 g/mol. Its IUPAC name is 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium.

Molecular Properties

Compound Name4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium
PubChem CID140816185
Molecular FormulaC14H21O2S+
Molecular Weight253.39 g/mol
Exact Mass253.13
IUPAC Name4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium
SMILESCC(C)(C)Oc1ccc([S+]2CCOCC2)cc1
InChIInChI=1S/C14H21O2S/c1-14(2,3)16-12-4-6-13(7-5-12)17-10-8-15-9-11-17/h4-7H,8-11H2,1-3H3/q+1
InChIKeyLTXKFFXDMVYWRM-UHFFFAOYSA-N
XLogP2.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate
CID 140775113
3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 140741743
4-[(2-methylpropan-2-yl)oxy]phenol
CID 2773621
(3S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]morpholine
CID 95451553
1-[(2-methylpropan-2-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzene
CID 126746102
bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium
CID 158294548
tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]boranuide
CID 140853647
bis[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2-(2,2-dimethylpropyl)-2,3,3,7-tetramethyloctanedioate
CID 163952108
1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol
CID 58750857
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]phosphane;hydrochloride
CID 67297823
1-(2-methylbutan-2-yloxy)-4-[(2-methylpropan-2-yl)oxy]benzene
CID 167138182
10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one
CID 140644207

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium?
The IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium (CID 140816185) is 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium.
What is the SMILES notation for 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium?
The canonical SMILES for 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium is CC(C)(C)Oc1ccc([S+]2CCOCC2)cc1.
What is the InChIKey of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium?
The InChIKey is LTXKFFXDMVYWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O2S/c1-14(2,3)16-12-4-6-13(7-5-12)17-10-8-15-9-11-17/h4-7H,8-11H2,1-3H3/q+1.
What are the key properties of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium?
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium has a molecular weight of 253.39 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium is sourced from PubChem (CID 140816185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).