4-[4-(2-propan-2-yloxyethoxy)phenyl]-1,4-oxathian-4-ium

C15H23O3S+ — CID 160927234

IUPAC4-[4-(2-propan-2-yloxyethoxy)phenyl]-1,4-oxathian-4-ium
SMILESCC(C)OCCOc1ccc([S+]2CCOCC2)cc1
InChIInChI=1S/C15H23O3S/c1-13(2)17-7-8-18-14-3-5-15(6-4-14)19-11-9-16-10-12-19/h3-6,13H,7-12H2,1-2H3/q+1
InChIKeyNPPJJYJMRPDXBT-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.50
Rot. Bonds6

About 4-[4-(2-propan-2-yloxyethoxy)phenyl]-1,4-oxathian-4-ium

4-[4-(2-propan-2-yloxyethoxy)phenyl]-1,4-oxathian-4-ium (PubChem CID 160927234) has the molecular formula C15H23O3S+ and a molecular weight of 283.41 g/mol. Its IUPAC name is 4-[4-(2-propan-2-yloxyethoxy)phenyl]-1,4-oxathian-4-ium.

Molecular Properties

Compound Name4-[4-(2-propan-2-yloxyethoxy)phenyl]-1,4-oxathian-4-ium
PubChem CID160927234
Molecular FormulaC15H23O3S+
Molecular Weight283.41 g/mol
Exact Mass283.14
IUPAC Name4-[4-(2-propan-2-yloxyethoxy)phenyl]-1,4-oxathian-4-ium
SMILESCC(C)OCCOc1ccc([S+]2CCOCC2)cc1
InChIInChI=1S/C15H23O3S/c1-13(2)17-7-8-18-14-3-5-15(6-4-14)19-11-9-16-10-12-19/h3-6,13H,7-12H2,1-2H3/q+1
InChIKeyNPPJJYJMRPDXBT-UHFFFAOYSA-N
XLogP2.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-[4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,4-oxathian-4-ium
CID 140722673
1-ethyl-4-(2-propan-2-yloxyethoxy)benzene
CID 60643723
1-[4-(2-methoxyethoxy)phenyl]thian-1-ium
CID 140802462
1-[4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
CID 43189064
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium
CID 140816185
1-(2-ethoxyethoxy)-4-[4-(2-propan-2-yloxyethoxy)phenyl]benzene
CID 90249026
diphenyl-[4-(2-propan-2-yloxyethoxy)phenyl]sulfanium
CID 59584286
1-phenylmethoxy-4-(2-propan-2-yloxyethoxy)benzene
CID 58914302
(NE)-N-[1-[4-(2-propan-2-yloxyethoxy)phenyl]propan-2-ylidene]hydroxylamine
CID 115495682
N-ethyl-1-[4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
CID 43285146
4-[4-(2-propan-2-yloxyethoxy)phenyl]-1,2,3,6-tetrahydropyridine
CID 61485190
1,3-dimethoxy-5-(2-propan-2-yloxyethoxy)benzene
CID 89483792

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-propan-2-yloxyethoxy)phenyl]-1,4-oxathian-4-ium?
The IUPAC name of 4-[4-(2-propan-2-yloxyethoxy)phenyl]-1,4-oxathian-4-ium (CID 160927234) is 4-[4-(2-propan-2-yloxyethoxy)phenyl]-1,4-oxathian-4-ium.
What is the SMILES notation for 4-[4-(2-propan-2-yloxyethoxy)phenyl]-1,4-oxathian-4-ium?
The canonical SMILES for 4-[4-(2-propan-2-yloxyethoxy)phenyl]-1,4-oxathian-4-ium is CC(C)OCCOc1ccc([S+]2CCOCC2)cc1.
What is the InChIKey of 4-[4-(2-propan-2-yloxyethoxy)phenyl]-1,4-oxathian-4-ium?
The InChIKey is NPPJJYJMRPDXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23O3S/c1-13(2)17-7-8-18-14-3-5-15(6-4-14)19-11-9-16-10-12-19/h3-6,13H,7-12H2,1-2H3/q+1.
What are the key properties of 4-[4-(2-propan-2-yloxyethoxy)phenyl]-1,4-oxathian-4-ium?
4-[4-(2-propan-2-yloxyethoxy)phenyl]-1,4-oxathian-4-ium has a molecular weight of 283.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-propan-2-yloxyethoxy)phenyl]-1,4-oxathian-4-ium is sourced from PubChem (CID 160927234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).