2-[1-[1-(oxiran-2-yl)hexadecylsulfanyloxysulfanyl]hexadecyl]oxirane

C36H70O3S2 — CID 139967599

IUPAC2-[1-[1-(oxiran-2-yl)hexadecylsulfanyloxysulfanyl]hexadecyl]oxirane
SMILESCCCCCCCCCCCCCCCC(SOSC(CCCCCCCCCCCCCCC)C1CO1)C1CO1
InChIInChI=1S/C36H70O3S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(33-31-37-33)40-39-41-36(34-32-38-34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36H,3-32H2,1-2H3
InChIKeyVGVBMJPGSPMMQR-UHFFFAOYSA-N
MW615.09 g/mol
LogP12.80
Rot. Bonds34

About 2-[1-[1-(oxiran-2-yl)hexadecylsulfanyloxysulfanyl]hexadecyl]oxirane

2-[1-[1-(oxiran-2-yl)hexadecylsulfanyloxysulfanyl]hexadecyl]oxirane (PubChem CID 139967599) has the molecular formula C36H70O3S2 and a molecular weight of 615.09 g/mol. Its IUPAC name is 2-[1-[1-(oxiran-2-yl)hexadecylsulfanyloxysulfanyl]hexadecyl]oxirane.

Molecular Properties

Compound Name2-[1-[1-(oxiran-2-yl)hexadecylsulfanyloxysulfanyl]hexadecyl]oxirane
PubChem CID139967599
Molecular FormulaC36H70O3S2
Molecular Weight615.09 g/mol
Exact Mass614.48
IUPAC Name2-[1-[1-(oxiran-2-yl)hexadecylsulfanyloxysulfanyl]hexadecyl]oxirane
SMILESCCCCCCCCCCCCCCCC(SOSC(CCCCCCCCCCCCCCC)C1CO1)C1CO1
InChIInChI=1S/C36H70O3S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(33-31-37-33)40-39-41-36(34-32-38-34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36H,3-32H2,1-2H3
InChIKeyVGVBMJPGSPMMQR-UHFFFAOYSA-N
XLogP12.80
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.09
LogP ≤ 512.80
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'}

Analyze 2-[1-[1-(oxiran-2-yl)hexadecylsulfanyloxysulfanyl]hexadecyl]oxirane with MolForge

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Related Compounds

2-[1-[1-(oxiran-2-yl)undecylsulfanyloxysulfanyl]undecyl]oxirane
CID 139817185
2-[1-[1-(oxiran-2-yl)hexylsulfanyloxysulfanyl]hexyl]oxirane
CID 139967601
1-(oxiran-2-yl)dodecan-1-ol
CID 14843341
2-(1-fluoroheptyl)oxirane
CID 57127668
1-(oxiran-2-yl)octadecan-1-ol
CID 57011592
(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-fluorohexyl)oxirane;oxetane
CID 21411185
2-[1-(oxiran-2-ylmethoxy)pentadecoxymethyl]oxirane
CID 176729435
2-[1-[1-(oxetan-2-yl)heptoxy]heptyl]oxetane
CID 68619255

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(oxiran-2-yl)hexadecylsulfanyloxysulfanyl]hexadecyl]oxirane?
The IUPAC name of 2-[1-[1-(oxiran-2-yl)hexadecylsulfanyloxysulfanyl]hexadecyl]oxirane (CID 139967599) is 2-[1-[1-(oxiran-2-yl)hexadecylsulfanyloxysulfanyl]hexadecyl]oxirane.
What is the SMILES notation for 2-[1-[1-(oxiran-2-yl)hexadecylsulfanyloxysulfanyl]hexadecyl]oxirane?
The canonical SMILES for 2-[1-[1-(oxiran-2-yl)hexadecylsulfanyloxysulfanyl]hexadecyl]oxirane is CCCCCCCCCCCCCCCC(SOSC(CCCCCCCCCCCCCCC)C1CO1)C1CO1.
What is the InChIKey of 2-[1-[1-(oxiran-2-yl)hexadecylsulfanyloxysulfanyl]hexadecyl]oxirane?
The InChIKey is VGVBMJPGSPMMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O3S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(33-31-37-33)40-39-41-36(34-32-38-34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36H,3-32H2,1-2H3.
What are the key properties of 2-[1-[1-(oxiran-2-yl)hexadecylsulfanyloxysulfanyl]hexadecyl]oxirane?
2-[1-[1-(oxiran-2-yl)hexadecylsulfanyloxysulfanyl]hexadecyl]oxirane has a molecular weight of 615.09 g/mol, XLogP of 12.80, 34 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)hexadecylsulfanyloxysulfanyl]hexadecyl]oxirane is sourced from PubChem (CID 139967599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).