[1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-phenylmethoxypropoxy)methoxy]propan-2-yl]oxymethylbenzene

C25H36O4S2 — CID 56990751

IUPAC[1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-phenylmethoxypropoxy)methoxy]propan-2-yl]oxymethylbenzene
SMILESCCSCC(COCOCC(CSCC)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H36O4S2/c1-3-30-19-24(28-15-22-11-7-5-8-12-22)17-26-21-27-18-25(20-31-4-2)29-16-23-13-9-6-10-14-23/h5-14,24-25H,3-4,15-21H2,1-2H3
InChIKeyLSEBINOWRZAEGS-UHFFFAOYSA-N
MW464.69 g/mol
LogP5.65
Rot. Bonds18

About [1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-phenylmethoxypropoxy)methoxy]propan-2-yl]oxymethylbenzene

[1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-phenylmethoxypropoxy)methoxy]propan-2-yl]oxymethylbenzene (PubChem CID 56990751) has the molecular formula C25H36O4S2 and a molecular weight of 464.69 g/mol. Its IUPAC name is [1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-phenylmethoxypropoxy)methoxy]propan-2-yl]oxymethylbenzene.

Molecular Properties

Compound Name[1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-phenylmethoxypropoxy)methoxy]propan-2-yl]oxymethylbenzene
PubChem CID56990751
Molecular FormulaC25H36O4S2
Molecular Weight464.69 g/mol
Exact Mass464.21
IUPAC Name[1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-phenylmethoxypropoxy)methoxy]propan-2-yl]oxymethylbenzene
SMILESCCSCC(COCOCC(CSCC)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H36O4S2/c1-3-30-19-24(28-15-22-11-7-5-8-12-22)17-26-21-27-18-25(20-31-4-2)29-16-23-13-9-6-10-14-23/h5-14,24-25H,3-4,15-21H2,1-2H3
InChIKeyLSEBINOWRZAEGS-UHFFFAOYSA-N
XLogP5.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 55.65
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

[1-[2,3-bis(phenylmethoxy)propoxymethoxy]-3-phenylmethoxypropan-2-yl]oxymethylbenzene
CID 57272060
3-ethoxy-2-phenylmethoxypropan-1-ol
CID 154048431
(1-ethoxy-4-methylpentan-2-yl)oxymethylbenzene
CID 155015010
[(2R)-2-ethoxy-3-(methoxymethoxy)propoxy]methylbenzene
CID 140879389
3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol
CID 23238760
oct-1-yn-4-yloxymethylbenzene
CID 154226048
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
hexan-3-yloxymethylbenzene
CID 20782034
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene
CID 145255720
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
4-phenylmethoxynonadecan-1-ol
CID 15735676

Frequently Asked Questions

What is the IUPAC name of [1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-phenylmethoxypropoxy)methoxy]propan-2-yl]oxymethylbenzene?
The IUPAC name of [1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-phenylmethoxypropoxy)methoxy]propan-2-yl]oxymethylbenzene (CID 56990751) is [1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-phenylmethoxypropoxy)methoxy]propan-2-yl]oxymethylbenzene.
What is the SMILES notation for [1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-phenylmethoxypropoxy)methoxy]propan-2-yl]oxymethylbenzene?
The canonical SMILES for [1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-phenylmethoxypropoxy)methoxy]propan-2-yl]oxymethylbenzene is CCSCC(COCOCC(CSCC)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-phenylmethoxypropoxy)methoxy]propan-2-yl]oxymethylbenzene?
The InChIKey is LSEBINOWRZAEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4S2/c1-3-30-19-24(28-15-22-11-7-5-8-12-22)17-26-21-27-18-25(20-31-4-2)29-16-23-13-9-6-10-14-23/h5-14,24-25H,3-4,15-21H2,1-2H3.
What are the key properties of [1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-phenylmethoxypropoxy)methoxy]propan-2-yl]oxymethylbenzene?
[1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-phenylmethoxypropoxy)methoxy]propan-2-yl]oxymethylbenzene has a molecular weight of 464.69 g/mol, XLogP of 5.65, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-phenylmethoxypropoxy)methoxy]propan-2-yl]oxymethylbenzene is sourced from PubChem (CID 56990751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).