2-[2-[2-[2-(2-pentadecyl-1,3-dithian-2-yl)ethyl]cyclopropyl]ethoxy]oxane

C31H58O2S2 — CID 134936487

IUPAC2-[2-[2-[2-(2-pentadecyl-1,3-dithian-2-yl)ethyl]cyclopropyl]ethoxy]oxane
SMILESCCCCCCCCCCCCCCCC1(CCC2CC2CCOC2CCCCO2)SCCCS1
InChIInChI=1S/C31H58O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-21-31(34-25-17-26-35-31)22-19-28-27-29(28)20-24-33-30-18-14-16-23-32-30/h28-30H,2-27H2,1H3
InChIKeyQWTBAHKADDIBSK-UHFFFAOYSA-N
MW526.94 g/mol
LogP10.38
Rot. Bonds21

About 2-[2-[2-[2-(2-pentadecyl-1,3-dithian-2-yl)ethyl]cyclopropyl]ethoxy]oxane

2-[2-[2-[2-(2-pentadecyl-1,3-dithian-2-yl)ethyl]cyclopropyl]ethoxy]oxane (PubChem CID 134936487) has the molecular formula C31H58O2S2 and a molecular weight of 526.94 g/mol. Its IUPAC name is 2-[2-[2-[2-(2-pentadecyl-1,3-dithian-2-yl)ethyl]cyclopropyl]ethoxy]oxane.

Molecular Properties

Compound Name2-[2-[2-[2-(2-pentadecyl-1,3-dithian-2-yl)ethyl]cyclopropyl]ethoxy]oxane
PubChem CID134936487
Molecular FormulaC31H58O2S2
Molecular Weight526.94 g/mol
Exact Mass526.39
IUPAC Name2-[2-[2-[2-(2-pentadecyl-1,3-dithian-2-yl)ethyl]cyclopropyl]ethoxy]oxane
SMILESCCCCCCCCCCCCCCCC1(CCC2CC2CCOC2CCCCO2)SCCCS1
InChIInChI=1S/C31H58O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-21-31(34-25-17-26-35-31)22-19-28-27-29(28)20-24-33-30-18-14-16-23-32-30/h28-30H,2-27H2,1H3
InChIKeyQWTBAHKADDIBSK-UHFFFAOYSA-N
XLogP10.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.94
LogP ≤ 510.38
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

2-octacosoxyoxane
CID 11214102
(2S)-2-tridec-6-ynoxyoxane
CID 124565996
2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane
CID 67908197
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
2-[(6Z,12Z)-octadeca-6,12-dienoxy]oxane
CID 163386037
2-[(E)-dec-3-enoxy]oxane
CID 15649194
[(1S,2R)-2-[5-(oxan-2-yloxy)pentyl]cyclopropyl]methanol
CID 10890082
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
2-heptadec-13-ynoxyoxane
CID 11099777
2-hexadeca-6,12-diynoxyoxane
CID 163386043
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
Methylbis{6-[(oxan-2-yl)oxy]hexyl}silane
CID 78062562

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2-pentadecyl-1,3-dithian-2-yl)ethyl]cyclopropyl]ethoxy]oxane?
The IUPAC name of 2-[2-[2-[2-(2-pentadecyl-1,3-dithian-2-yl)ethyl]cyclopropyl]ethoxy]oxane (CID 134936487) is 2-[2-[2-[2-(2-pentadecyl-1,3-dithian-2-yl)ethyl]cyclopropyl]ethoxy]oxane.
What is the SMILES notation for 2-[2-[2-[2-(2-pentadecyl-1,3-dithian-2-yl)ethyl]cyclopropyl]ethoxy]oxane?
The canonical SMILES for 2-[2-[2-[2-(2-pentadecyl-1,3-dithian-2-yl)ethyl]cyclopropyl]ethoxy]oxane is CCCCCCCCCCCCCCCC1(CCC2CC2CCOC2CCCCO2)SCCCS1.
What is the InChIKey of 2-[2-[2-[2-(2-pentadecyl-1,3-dithian-2-yl)ethyl]cyclopropyl]ethoxy]oxane?
The InChIKey is QWTBAHKADDIBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-21-31(34-25-17-26-35-31)22-19-28-27-29(28)20-24-33-30-18-14-16-23-32-30/h28-30H,2-27H2,1H3.
What are the key properties of 2-[2-[2-[2-(2-pentadecyl-1,3-dithian-2-yl)ethyl]cyclopropyl]ethoxy]oxane?
2-[2-[2-[2-(2-pentadecyl-1,3-dithian-2-yl)ethyl]cyclopropyl]ethoxy]oxane has a molecular weight of 526.94 g/mol, XLogP of 10.38, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(2-pentadecyl-1,3-dithian-2-yl)ethyl]cyclopropyl]ethoxy]oxane is sourced from PubChem (CID 134936487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).