2-[7-(2-hydroxyethylsulfanyl)phenazin-2-yl]sulfanylethanol

C16H16N2O2S2 — CID 15048490

IUPAC2-[7-(2-hydroxyethylsulfanyl)phenazin-2-yl]sulfanylethanol
SMILESOCCSc1ccc2nc3cc(SCCO)ccc3nc2c1
InChIInChI=1S/C16H16N2O2S2/c19-5-7-21-11-1-3-13-15(9-11)18-14-4-2-12(22-8-6-20)10-16(14)17-13/h1-4,9-10,19-20H,5-8H2
InChIKeyAYMXOVUYVLLAQG-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.95
Rot. Bonds6

About 2-[7-(2-hydroxyethylsulfanyl)phenazin-2-yl]sulfanylethanol

2-[7-(2-hydroxyethylsulfanyl)phenazin-2-yl]sulfanylethanol (PubChem CID 15048490) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-[7-(2-hydroxyethylsulfanyl)phenazin-2-yl]sulfanylethanol.

Molecular Properties

Compound Name2-[7-(2-hydroxyethylsulfanyl)phenazin-2-yl]sulfanylethanol
PubChem CID15048490
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name2-[7-(2-hydroxyethylsulfanyl)phenazin-2-yl]sulfanylethanol
SMILESOCCSc1ccc2nc3cc(SCCO)ccc3nc2c1
InChIInChI=1S/C16H16N2O2S2/c19-5-7-21-11-1-3-13-15(9-11)18-14-4-2-12(22-8-6-20)10-16(14)17-13/h1-4,9-10,19-20H,5-8H2
InChIKeyAYMXOVUYVLLAQG-UHFFFAOYSA-N
XLogP2.95
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-hydroxyethylsulfanyl)phenazin-2-yl]sulfanylethanol?
The IUPAC name of 2-[7-(2-hydroxyethylsulfanyl)phenazin-2-yl]sulfanylethanol (CID 15048490) is 2-[7-(2-hydroxyethylsulfanyl)phenazin-2-yl]sulfanylethanol.
What is the SMILES notation for 2-[7-(2-hydroxyethylsulfanyl)phenazin-2-yl]sulfanylethanol?
The canonical SMILES for 2-[7-(2-hydroxyethylsulfanyl)phenazin-2-yl]sulfanylethanol is OCCSc1ccc2nc3cc(SCCO)ccc3nc2c1.
What is the InChIKey of 2-[7-(2-hydroxyethylsulfanyl)phenazin-2-yl]sulfanylethanol?
The InChIKey is AYMXOVUYVLLAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c19-5-7-21-11-1-3-13-15(9-11)18-14-4-2-12(22-8-6-20)10-16(14)17-13/h1-4,9-10,19-20H,5-8H2.
What are the key properties of 2-[7-(2-hydroxyethylsulfanyl)phenazin-2-yl]sulfanylethanol?
2-[7-(2-hydroxyethylsulfanyl)phenazin-2-yl]sulfanylethanol has a molecular weight of 332.45 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-hydroxyethylsulfanyl)phenazin-2-yl]sulfanylethanol is sourced from PubChem (CID 15048490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).