2-[2-hydroxyethylsulfanyl-(2-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]sulfanylethanol

C19H22O4S2 — CID 171355370

IUPAC2-[2-hydroxyethylsulfanyl-(2-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]sulfanylethanol
SMILESOCCSC(SCCO)c1ccc2c(c1)OCC(c1ccccc1)O2
InChIInChI=1S/C19H22O4S2/c20-8-10-24-19(25-11-9-21)15-6-7-16-17(12-15)22-13-18(23-16)14-4-2-1-3-5-14/h1-7,12,18-21H,8-11,13H2
InChIKeyRDMQDZNFNKFZPW-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.65
Rot. Bonds8

About 2-[2-hydroxyethylsulfanyl-(2-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]sulfanylethanol

2-[2-hydroxyethylsulfanyl-(2-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]sulfanylethanol (PubChem CID 171355370) has the molecular formula C19H22O4S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[2-hydroxyethylsulfanyl-(2-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]sulfanylethanol.

Molecular Properties

Compound Name2-[2-hydroxyethylsulfanyl-(2-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]sulfanylethanol
PubChem CID171355370
Molecular FormulaC19H22O4S2
Molecular Weight378.52 g/mol
Exact Mass378.10
IUPAC Name2-[2-hydroxyethylsulfanyl-(2-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]sulfanylethanol
SMILESOCCSC(SCCO)c1ccc2c(c1)OCC(c1ccccc1)O2
InChIInChI=1S/C19H22O4S2/c20-8-10-24-19(25-11-9-21)15-6-7-16-17(12-15)22-13-18(23-16)14-4-2-1-3-5-14/h1-7,12,18-21H,8-11,13H2
InChIKeyRDMQDZNFNKFZPW-UHFFFAOYSA-N
XLogP3.65
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]sulfanylethanol?
The IUPAC name of 2-[2-hydroxyethylsulfanyl-(2-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]sulfanylethanol (CID 171355370) is 2-[2-hydroxyethylsulfanyl-(2-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]sulfanylethanol.
What is the SMILES notation for 2-[2-hydroxyethylsulfanyl-(2-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]sulfanylethanol?
The canonical SMILES for 2-[2-hydroxyethylsulfanyl-(2-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]sulfanylethanol is OCCSC(SCCO)c1ccc2c(c1)OCC(c1ccccc1)O2.
What is the InChIKey of 2-[2-hydroxyethylsulfanyl-(2-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]sulfanylethanol?
The InChIKey is RDMQDZNFNKFZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S2/c20-8-10-24-19(25-11-9-21)15-6-7-16-17(12-15)22-13-18(23-16)14-4-2-1-3-5-14/h1-7,12,18-21H,8-11,13H2.
What are the key properties of 2-[2-hydroxyethylsulfanyl-(2-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]sulfanylethanol?
2-[2-hydroxyethylsulfanyl-(2-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]sulfanylethanol has a molecular weight of 378.52 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethylsulfanyl-(2-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]sulfanylethanol is sourced from PubChem (CID 171355370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).