2-(2-hydroxyethylsulfanyl)-6-(2H-tetrazol-5-yl)xanthen-9-one

C16H12N4O3S — CID 19865584

IUPAC2-(2-hydroxyethylsulfanyl)-6-(2H-tetrazol-5-yl)xanthen-9-one
SMILESO=c1c2ccc(-c3nn[nH]n3)cc2oc2ccc(SCCO)cc12
InChIInChI=1S/C16H12N4O3S/c21-5-6-24-10-2-4-13-12(8-10)15(22)11-3-1-9(7-14(11)23-13)16-17-19-20-18-16/h1-4,7-8,21H,5-6H2,(H,17,18,19,20)
InChIKeyILBIRWRFNBQMOV-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.21
Rot. Bonds4

About 2-(2-hydroxyethylsulfanyl)-6-(2H-tetrazol-5-yl)xanthen-9-one

2-(2-hydroxyethylsulfanyl)-6-(2H-tetrazol-5-yl)xanthen-9-one (PubChem CID 19865584) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)-6-(2H-tetrazol-5-yl)xanthen-9-one.

Molecular Properties

Compound Name2-(2-hydroxyethylsulfanyl)-6-(2H-tetrazol-5-yl)xanthen-9-one
PubChem CID19865584
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC Name2-(2-hydroxyethylsulfanyl)-6-(2H-tetrazol-5-yl)xanthen-9-one
SMILESO=c1c2ccc(-c3nn[nH]n3)cc2oc2ccc(SCCO)cc12
InChIInChI=1S/C16H12N4O3S/c21-5-6-24-10-2-4-13-12(8-10)15(22)11-3-1-9(7-14(11)23-13)16-17-19-20-18-16/h1-4,7-8,21H,5-6H2,(H,17,18,19,20)
InChIKeyILBIRWRFNBQMOV-UHFFFAOYSA-N
XLogP2.21
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-hydroxyethylsulfanyl)-6-(2H-tetrazol-5-yl)xanthen-9-one?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)-6-(2H-tetrazol-5-yl)xanthen-9-one (CID 19865584) is 2-(2-hydroxyethylsulfanyl)-6-(2H-tetrazol-5-yl)xanthen-9-one.
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)-6-(2H-tetrazol-5-yl)xanthen-9-one?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)-6-(2H-tetrazol-5-yl)xanthen-9-one is O=c1c2ccc(-c3nn[nH]n3)cc2oc2ccc(SCCO)cc12.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)-6-(2H-tetrazol-5-yl)xanthen-9-one?
The InChIKey is ILBIRWRFNBQMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c21-5-6-24-10-2-4-13-12(8-10)15(22)11-3-1-9(7-14(11)23-13)16-17-19-20-18-16/h1-4,7-8,21H,5-6H2,(H,17,18,19,20).
What are the key properties of 2-(2-hydroxyethylsulfanyl)-6-(2H-tetrazol-5-yl)xanthen-9-one?
2-(2-hydroxyethylsulfanyl)-6-(2H-tetrazol-5-yl)xanthen-9-one has a molecular weight of 340.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanyl)-6-(2H-tetrazol-5-yl)xanthen-9-one is sourced from PubChem (CID 19865584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).