2-[2-hydroxyethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol

C20H24O3S2 — CID 171345211

IUPAC2-[2-hydroxyethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol
SMILESOCCSC(SCCO)c1ccc2c(c1)CCC(c1ccccc1)O2
InChIInChI=1S/C20H24O3S2/c21-10-12-24-20(25-13-11-22)17-7-9-19-16(14-17)6-8-18(23-19)15-4-2-1-3-5-15/h1-5,7,9,14,18,20-22H,6,8,10-13H2
InChIKeyWYYMNFXBVYNCLA-UHFFFAOYSA-N
MW376.54 g/mol
LogP4.20
Rot. Bonds8

About 2-[2-hydroxyethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol

2-[2-hydroxyethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol (PubChem CID 171345211) has the molecular formula C20H24O3S2 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2-[2-hydroxyethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol.

Molecular Properties

Compound Name2-[2-hydroxyethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol
PubChem CID171345211
Molecular FormulaC20H24O3S2
Molecular Weight376.54 g/mol
Exact Mass376.12
IUPAC Name2-[2-hydroxyethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol
SMILESOCCSC(SCCO)c1ccc2c(c1)CCC(c1ccccc1)O2
InChIInChI=1S/C20H24O3S2/c21-10-12-24-20(25-13-11-22)17-7-9-19-16(14-17)6-8-18(23-19)15-4-2-1-3-5-15/h1-5,7,9,14,18,20-22H,6,8,10-13H2
InChIKeyWYYMNFXBVYNCLA-UHFFFAOYSA-N
XLogP4.20
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-hydroxyethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol?
The IUPAC name of 2-[2-hydroxyethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol (CID 171345211) is 2-[2-hydroxyethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol.
What is the SMILES notation for 2-[2-hydroxyethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol?
The canonical SMILES for 2-[2-hydroxyethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol is OCCSC(SCCO)c1ccc2c(c1)CCC(c1ccccc1)O2.
What is the InChIKey of 2-[2-hydroxyethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol?
The InChIKey is WYYMNFXBVYNCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3S2/c21-10-12-24-20(25-13-11-22)17-7-9-19-16(14-17)6-8-18(23-19)15-4-2-1-3-5-15/h1-5,7,9,14,18,20-22H,6,8,10-13H2.
What are the key properties of 2-[2-hydroxyethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol?
2-[2-hydroxyethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol has a molecular weight of 376.54 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol is sourced from PubChem (CID 171345211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).