(1-dodecoxy-2-phenylsulfanylethyl)sulfanylbenzene

C26H38OS2 — CID 54230647

IUPAC(1-dodecoxy-2-phenylsulfanylethyl)sulfanylbenzene
SMILESCCCCCCCCCCCCOC(CSc1ccccc1)Sc1ccccc1
InChIInChI=1S/C26H38OS2/c1-2-3-4-5-6-7-8-9-10-17-22-27-26(29-25-20-15-12-16-21-25)23-28-24-18-13-11-14-19-24/h11-16,18-21,26H,2-10,17,22-23H2,1H3
InChIKeyVKUMZDGBLMRTRG-UHFFFAOYSA-N
MW430.72 g/mol
LogP8.83
Rot. Bonds17

About (1-dodecoxy-2-phenylsulfanylethyl)sulfanylbenzene

(1-dodecoxy-2-phenylsulfanylethyl)sulfanylbenzene (PubChem CID 54230647) has the molecular formula C26H38OS2 and a molecular weight of 430.72 g/mol. Its IUPAC name is (1-dodecoxy-2-phenylsulfanylethyl)sulfanylbenzene.

Molecular Properties

Compound Name(1-dodecoxy-2-phenylsulfanylethyl)sulfanylbenzene
PubChem CID54230647
Molecular FormulaC26H38OS2
Molecular Weight430.72 g/mol
Exact Mass430.24
IUPAC Name(1-dodecoxy-2-phenylsulfanylethyl)sulfanylbenzene
SMILESCCCCCCCCCCCCOC(CSc1ccccc1)Sc1ccccc1
InChIInChI=1S/C26H38OS2/c1-2-3-4-5-6-7-8-9-10-17-22-27-26(29-25-20-15-12-16-21-25)23-28-24-18-13-11-14-19-24/h11-16,18-21,26H,2-10,17,22-23H2,1H3
InChIKeyVKUMZDGBLMRTRG-UHFFFAOYSA-N
XLogP8.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (1-dodecoxy-2-phenylsulfanylethyl)sulfanylbenzene?
The IUPAC name of (1-dodecoxy-2-phenylsulfanylethyl)sulfanylbenzene (CID 54230647) is (1-dodecoxy-2-phenylsulfanylethyl)sulfanylbenzene.
What is the SMILES notation for (1-dodecoxy-2-phenylsulfanylethyl)sulfanylbenzene?
The canonical SMILES for (1-dodecoxy-2-phenylsulfanylethyl)sulfanylbenzene is CCCCCCCCCCCCOC(CSc1ccccc1)Sc1ccccc1.
What is the InChIKey of (1-dodecoxy-2-phenylsulfanylethyl)sulfanylbenzene?
The InChIKey is VKUMZDGBLMRTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38OS2/c1-2-3-4-5-6-7-8-9-10-17-22-27-26(29-25-20-15-12-16-21-25)23-28-24-18-13-11-14-19-24/h11-16,18-21,26H,2-10,17,22-23H2,1H3.
What are the key properties of (1-dodecoxy-2-phenylsulfanylethyl)sulfanylbenzene?
(1-dodecoxy-2-phenylsulfanylethyl)sulfanylbenzene has a molecular weight of 430.72 g/mol, XLogP of 8.83, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecoxy-2-phenylsulfanylethyl)sulfanylbenzene is sourced from PubChem (CID 54230647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).