2-[1-(oxan-2-yloxy)-3-(3-propylsulfanylpropylsulfanyl)propoxy]oxane

C19H36O4S2 — CID 67551576

IUPAC2-[1-(oxan-2-yloxy)-3-(3-propylsulfanylpropylsulfanyl)propoxy]oxane
SMILESCCCSCCCSCCC(OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C19H36O4S2/c1-2-13-24-14-7-15-25-16-10-19(22-17-8-3-5-11-20-17)23-18-9-4-6-12-21-18/h17-19H,2-16H2,1H3
InChIKeyDYCAMURKIHFLHZ-UHFFFAOYSA-N
MW392.63 g/mol
LogP5.06
Rot. Bonds13

About 2-[1-(oxan-2-yloxy)-3-(3-propylsulfanylpropylsulfanyl)propoxy]oxane

2-[1-(oxan-2-yloxy)-3-(3-propylsulfanylpropylsulfanyl)propoxy]oxane (PubChem CID 67551576) has the molecular formula C19H36O4S2 and a molecular weight of 392.63 g/mol. Its IUPAC name is 2-[1-(oxan-2-yloxy)-3-(3-propylsulfanylpropylsulfanyl)propoxy]oxane.

Molecular Properties

Compound Name2-[1-(oxan-2-yloxy)-3-(3-propylsulfanylpropylsulfanyl)propoxy]oxane
PubChem CID67551576
Molecular FormulaC19H36O4S2
Molecular Weight392.63 g/mol
Exact Mass392.21
IUPAC Name2-[1-(oxan-2-yloxy)-3-(3-propylsulfanylpropylsulfanyl)propoxy]oxane
SMILESCCCSCCCSCCC(OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C19H36O4S2/c1-2-13-24-14-7-15-25-16-10-19(22-17-8-3-5-11-20-17)23-18-9-4-6-12-21-18/h17-19H,2-16H2,1H3
InChIKeyDYCAMURKIHFLHZ-UHFFFAOYSA-N
XLogP5.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.63
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1,3-Dithian-2-yl)propoxy]oxane
CID 11108152
2,2-Bis(2,2-dimethoxyethyl)-1,3-dithiane
CID 14197976
1,3-Dithiane, 2-[4-[(tetrahydro-2H-pyran-2-yl)oxy]butyl]-
CID 10869564
2H-Pyran, 2,2'-[thiobis[(2,2-dimethyl-6,1-hexanediyl)oxy]]bis[tetrahydro-
CID 10072886
Tetrahydropyran-2-yl 2-[(tetrahydropyran-2-yl)thio]ethyl ether
CID 15238320
2-[2-Methyl-6-[5-methyl-5-(oxan-2-yloxy)hexyl]sulfanylhexan-2-yl]oxyoxane
CID 20633387
2-[2-[2-[2-(Oxan-2-yloxy)ethylsulfanyl]ethylsulfanyl]ethoxy]oxane
CID 20633389
2-[2-[3-[2-(Oxan-2-yloxy)ethylsulfanyl]propylsulfanyl]ethoxy]oxane
CID 20633391
2-[3-[3-[3-(Oxan-2-yloxy)propylsulfanyl]propylsulfanyl]propoxy]oxane
CID 20633393
2-[2-(Oxan-3-ylsulfanyl)ethoxy]oxane
CID 22975888
2-(2-Propan-2-ylsulfanylethoxy)oxane
CID 59460174
2-[4-[4-(Oxan-2-yloxy)but-2-ynylsulfanyl]but-2-ynoxy]oxane
CID 59918023

Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxan-2-yloxy)-3-(3-propylsulfanylpropylsulfanyl)propoxy]oxane?
The IUPAC name of 2-[1-(oxan-2-yloxy)-3-(3-propylsulfanylpropylsulfanyl)propoxy]oxane (CID 67551576) is 2-[1-(oxan-2-yloxy)-3-(3-propylsulfanylpropylsulfanyl)propoxy]oxane.
What is the SMILES notation for 2-[1-(oxan-2-yloxy)-3-(3-propylsulfanylpropylsulfanyl)propoxy]oxane?
The canonical SMILES for 2-[1-(oxan-2-yloxy)-3-(3-propylsulfanylpropylsulfanyl)propoxy]oxane is CCCSCCCSCCC(OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of 2-[1-(oxan-2-yloxy)-3-(3-propylsulfanylpropylsulfanyl)propoxy]oxane?
The InChIKey is DYCAMURKIHFLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4S2/c1-2-13-24-14-7-15-25-16-10-19(22-17-8-3-5-11-20-17)23-18-9-4-6-12-21-18/h17-19H,2-16H2,1H3.
What are the key properties of 2-[1-(oxan-2-yloxy)-3-(3-propylsulfanylpropylsulfanyl)propoxy]oxane?
2-[1-(oxan-2-yloxy)-3-(3-propylsulfanylpropylsulfanyl)propoxy]oxane has a molecular weight of 392.63 g/mol, XLogP of 5.06, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxan-2-yloxy)-3-(3-propylsulfanylpropylsulfanyl)propoxy]oxane is sourced from PubChem (CID 67551576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).