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

C15H10N4O2S — CID 19865548

IUPAC2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one
SMILESCSc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1
InChIInChI=1S/C15H10N4O2S/c1-22-9-3-5-12-11(7-9)14(20)10-4-2-8(6-13(10)21-12)15-16-18-19-17-15/h2-7H,1H3,(H,16,17,18,19)
InChIKeyONWABFFVRSVWBY-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.85
Rot. Bonds2

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

2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one (PubChem CID 19865548) has the molecular formula C15H10N4O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one.

Molecular Properties

Compound Name2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one
PubChem CID19865548
Molecular FormulaC15H10N4O2S
Molecular Weight310.34 g/mol
Exact Mass310.05
IUPAC Name2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one
SMILESCSc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1
InChIInChI=1S/C15H10N4O2S/c1-22-9-3-5-12-11(7-9)14(20)10-4-2-8(6-13(10)21-12)15-16-18-19-17-15/h2-7H,1H3,(H,16,17,18,19)
InChIKeyONWABFFVRSVWBY-UHFFFAOYSA-N
XLogP2.85
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
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-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one?
The IUPAC name of 2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one (CID 19865548) is 2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one.
What is the SMILES notation for 2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one?
The canonical SMILES for 2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one is CSc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1.
What is the InChIKey of 2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one?
The InChIKey is ONWABFFVRSVWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2S/c1-22-9-3-5-12-11(7-9)14(20)10-4-2-8(6-13(10)21-12)15-16-18-19-17-15/h2-7H,1H3,(H,16,17,18,19).
What are the key properties of 2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one?
2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one has a molecular weight of 310.34 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one is sourced from PubChem (CID 19865548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).