2-[1-[1-(oxiran-2-yl)undecylsulfanyloxysulfanyl]undecyl]oxirane

C26H50O3S2 — CID 139817185

IUPAC2-[1-[1-(oxiran-2-yl)undecylsulfanyloxysulfanyl]undecyl]oxirane
SMILESCCCCCCCCCCC(SOSC(CCCCCCCCCC)C1CO1)C1CO1
InChIInChI=1S/C26H50O3S2/c1-3-5-7-9-11-13-15-17-19-25(23-21-27-23)30-29-31-26(24-22-28-24)20-18-16-14-12-10-8-6-4-2/h23-26H,3-22H2,1-2H3
InChIKeyBUXYGMDKSHXDQQ-UHFFFAOYSA-N
MW474.82 g/mol
LogP8.90
Rot. Bonds24

About 2-[1-[1-(oxiran-2-yl)undecylsulfanyloxysulfanyl]undecyl]oxirane

2-[1-[1-(oxiran-2-yl)undecylsulfanyloxysulfanyl]undecyl]oxirane (PubChem CID 139817185) has the molecular formula C26H50O3S2 and a molecular weight of 474.82 g/mol. Its IUPAC name is 2-[1-[1-(oxiran-2-yl)undecylsulfanyloxysulfanyl]undecyl]oxirane.

Molecular Properties

Compound Name2-[1-[1-(oxiran-2-yl)undecylsulfanyloxysulfanyl]undecyl]oxirane
PubChem CID139817185
Molecular FormulaC26H50O3S2
Molecular Weight474.82 g/mol
Exact Mass474.32
IUPAC Name2-[1-[1-(oxiran-2-yl)undecylsulfanyloxysulfanyl]undecyl]oxirane
SMILESCCCCCCCCCCC(SOSC(CCCCCCCCCC)C1CO1)C1CO1
InChIInChI=1S/C26H50O3S2/c1-3-5-7-9-11-13-15-17-19-25(23-21-27-23)30-29-31-26(24-22-28-24)20-18-16-14-12-10-8-6-4-2/h23-26H,3-22H2,1-2H3
InChIKeyBUXYGMDKSHXDQQ-UHFFFAOYSA-N
XLogP8.90
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.82
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[1-[1-(oxiran-2-yl)hexadecylsulfanyloxysulfanyl]hexadecyl]oxirane
CID 139967599
2-[1-[1-(oxiran-2-yl)hexylsulfanyloxysulfanyl]hexyl]oxirane
CID 139967601
1-(oxiran-2-yl)octadecan-1-ol
CID 57011592
2-(1-fluoroheptyl)oxirane
CID 57127668
1-(oxiran-2-yl)dodecan-1-ol
CID 14843341
(1S)-1-[(2S)-oxiran-2-yl]octan-1-ol
CID 10975958
2-(1-tetradecoxyicosyl)oxirane
CID 88767792
2-(icosan-9-yloxymethyl)oxirane
CID 19926010
2-(tetradecan-4-yloxymethyl)oxirane
CID 172858851
2-[1-[1-(oxetan-2-yl)heptoxy]heptyl]oxetane
CID 68619255
2-(1-fluorohexyl)oxirane;oxetane
CID 21411185
2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane
CID 176729435

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(oxiran-2-yl)undecylsulfanyloxysulfanyl]undecyl]oxirane?
The IUPAC name of 2-[1-[1-(oxiran-2-yl)undecylsulfanyloxysulfanyl]undecyl]oxirane (CID 139817185) is 2-[1-[1-(oxiran-2-yl)undecylsulfanyloxysulfanyl]undecyl]oxirane.
What is the SMILES notation for 2-[1-[1-(oxiran-2-yl)undecylsulfanyloxysulfanyl]undecyl]oxirane?
The canonical SMILES for 2-[1-[1-(oxiran-2-yl)undecylsulfanyloxysulfanyl]undecyl]oxirane is CCCCCCCCCCC(SOSC(CCCCCCCCCC)C1CO1)C1CO1.
What is the InChIKey of 2-[1-[1-(oxiran-2-yl)undecylsulfanyloxysulfanyl]undecyl]oxirane?
The InChIKey is BUXYGMDKSHXDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O3S2/c1-3-5-7-9-11-13-15-17-19-25(23-21-27-23)30-29-31-26(24-22-28-24)20-18-16-14-12-10-8-6-4-2/h23-26H,3-22H2,1-2H3.
What are the key properties of 2-[1-[1-(oxiran-2-yl)undecylsulfanyloxysulfanyl]undecyl]oxirane?
2-[1-[1-(oxiran-2-yl)undecylsulfanyloxysulfanyl]undecyl]oxirane has a molecular weight of 474.82 g/mol, XLogP of 8.90, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(oxiran-2-yl)undecylsulfanyloxysulfanyl]undecyl]oxirane is sourced from PubChem (CID 139817185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).