2-[5-(benzenesulfinyl)-5-methoxypentoxy]oxane

C17H26O4S — CID 134879220

IUPAC2-[5-(benzenesulfinyl)-5-methoxypentoxy]oxane
SMILESCOC(CCCCOC1CCCCO1)S(=O)c1ccccc1
InChIInChI=1S/C17H26O4S/c1-19-17(22(18)15-9-3-2-4-10-15)12-6-8-14-21-16-11-5-7-13-20-16/h2-4,9-10,16-17H,5-8,11-14H2,1H3
InChIKeyGVTKOMUGDNVZFM-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.48
Rot. Bonds9

About 2-[5-(benzenesulfinyl)-5-methoxypentoxy]oxane

2-[5-(benzenesulfinyl)-5-methoxypentoxy]oxane (PubChem CID 134879220) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is 2-[5-(benzenesulfinyl)-5-methoxypentoxy]oxane.

Molecular Properties

Compound Name2-[5-(benzenesulfinyl)-5-methoxypentoxy]oxane
PubChem CID134879220
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name2-[5-(benzenesulfinyl)-5-methoxypentoxy]oxane
SMILESCOC(CCCCOC1CCCCO1)S(=O)c1ccccc1
InChIInChI=1S/C17H26O4S/c1-19-17(22(18)15-9-3-2-4-10-15)12-6-8-14-21-16-11-5-7-13-20-16/h2-4,9-10,16-17H,5-8,11-14H2,1H3
InChIKeyGVTKOMUGDNVZFM-UHFFFAOYSA-N
XLogP3.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
[(3,3-Diethoxypropyl)sulfanyl]benzene
CID 3746341
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
[(2,2-Diethoxyethyl)sulfanyl]benzene
CID 12463580
2-[(2E,6E)-3,7-dimethyl-8-phenylsulfanyl-octa-2,6-dienoxy]tetrahydropyran
CID 12116733
5-(benzenesulfonyl)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyran
CID 14913023
2-[2-(Phenylthio)prop-2-enoxy]tetrahydropyran
CID 24973546
2-((5,5-Bis(phenylthio)pentyl)oxy)tetrahydro-2H-pyran
CID 361790
2-[3-(Benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-yl]oxyoxane
CID 13988922
2-(1-Phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate
CID 18350153
2-{[5-(S-Benzene-N-methanesulfonimidoyl)-5-fluoropentyl]oxy}oxane
CID 20277603
[3-(Oxan-2-yloxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate
CID 57233980

Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzenesulfinyl)-5-methoxypentoxy]oxane?
The IUPAC name of 2-[5-(benzenesulfinyl)-5-methoxypentoxy]oxane (CID 134879220) is 2-[5-(benzenesulfinyl)-5-methoxypentoxy]oxane.
What is the SMILES notation for 2-[5-(benzenesulfinyl)-5-methoxypentoxy]oxane?
The canonical SMILES for 2-[5-(benzenesulfinyl)-5-methoxypentoxy]oxane is COC(CCCCOC1CCCCO1)S(=O)c1ccccc1.
What is the InChIKey of 2-[5-(benzenesulfinyl)-5-methoxypentoxy]oxane?
The InChIKey is GVTKOMUGDNVZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4S/c1-19-17(22(18)15-9-3-2-4-10-15)12-6-8-14-21-16-11-5-7-13-20-16/h2-4,9-10,16-17H,5-8,11-14H2,1H3.
What are the key properties of 2-[5-(benzenesulfinyl)-5-methoxypentoxy]oxane?
2-[5-(benzenesulfinyl)-5-methoxypentoxy]oxane has a molecular weight of 326.46 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzenesulfinyl)-5-methoxypentoxy]oxane is sourced from PubChem (CID 134879220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).