2-[2-[2-(2-hydroxyethoxy)ethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethoxy]ethanol

C24H32O5S2 — CID 171351532

IUPAC2-[2-[2-(2-hydroxyethoxy)ethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethoxy]ethanol
SMILESOCCOCCSC(SCCOCCO)c1ccc2c(c1)CCC(c1ccccc1)O2
InChIInChI=1S/C24H32O5S2/c25-10-12-27-14-16-30-24(31-17-15-28-13-11-26)21-7-9-23-20(18-21)6-8-22(29-23)19-4-2-1-3-5-19/h1-5,7,9,18,22,24-26H,6,8,10-17H2
InChIKeyMBBHUVRNKNTTBU-UHFFFAOYSA-N
MW464.65 g/mol
LogP4.24
Rot. Bonds14

About 2-[2-[2-(2-hydroxyethoxy)ethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethoxy]ethanol

2-[2-[2-(2-hydroxyethoxy)ethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethoxy]ethanol (PubChem CID 171351532) has the molecular formula C24H32O5S2 and a molecular weight of 464.65 g/mol. Its IUPAC name is 2-[2-[2-(2-hydroxyethoxy)ethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-(2-hydroxyethoxy)ethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethoxy]ethanol
PubChem CID171351532
Molecular FormulaC24H32O5S2
Molecular Weight464.65 g/mol
Exact Mass464.17
IUPAC Name2-[2-[2-(2-hydroxyethoxy)ethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethoxy]ethanol
SMILESOCCOCCSC(SCCOCCO)c1ccc2c(c1)CCC(c1ccccc1)O2
InChIInChI=1S/C24H32O5S2/c25-10-12-27-14-16-30-24(31-17-15-28-13-11-26)21-7-9-23-20(18-21)6-8-22(29-23)19-4-2-1-3-5-19/h1-5,7,9,18,22,24-26H,6,8,10-17H2
InChIKeyMBBHUVRNKNTTBU-UHFFFAOYSA-N
XLogP4.24
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[2-[2-(2-hydroxyethoxy)ethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethoxy]ethanol?
The IUPAC name of 2-[2-[2-(2-hydroxyethoxy)ethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethoxy]ethanol (CID 171351532) is 2-[2-[2-(2-hydroxyethoxy)ethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-(2-hydroxyethoxy)ethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethoxy]ethanol?
The canonical SMILES for 2-[2-[2-(2-hydroxyethoxy)ethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethoxy]ethanol is OCCOCCSC(SCCOCCO)c1ccc2c(c1)CCC(c1ccccc1)O2.
What is the InChIKey of 2-[2-[2-(2-hydroxyethoxy)ethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethoxy]ethanol?
The InChIKey is MBBHUVRNKNTTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5S2/c25-10-12-27-14-16-30-24(31-17-15-28-13-11-26)21-7-9-23-20(18-21)6-8-22(29-23)19-4-2-1-3-5-19/h1-5,7,9,18,22,24-26H,6,8,10-17H2.
What are the key properties of 2-[2-[2-(2-hydroxyethoxy)ethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethoxy]ethanol?
2-[2-[2-(2-hydroxyethoxy)ethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethoxy]ethanol has a molecular weight of 464.65 g/mol, XLogP of 4.24, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-hydroxyethoxy)ethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethoxy]ethanol is sourced from PubChem (CID 171351532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).