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

C15H11N4NaO2S — CID 173391525

IUPACsodium;hydride;2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one
SMILESCSc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1.[H-].[Na+]
InChIInChI=1S/C15H10N4O2S.Na.H/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);;/q;+1;-1
InChIKeyNEDTZRAYVWVPBD-UHFFFAOYSA-N
MW334.34 g/mol
LogP-0.04
Rot. Bonds2

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

sodium;hydride;2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one (PubChem CID 173391525) has the molecular formula C15H11N4NaO2S and a molecular weight of 334.34 g/mol. Its IUPAC name is sodium;hydride;2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one.

Molecular Properties

Compound Namesodium;hydride;2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one
PubChem CID173391525
Molecular FormulaC15H11N4NaO2S
Molecular Weight334.34 g/mol
Exact Mass334.05
IUPAC Namesodium;hydride;2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one
SMILESCSc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1.[H-].[Na+]
InChIInChI=1S/C15H10N4O2S.Na.H/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);;/q;+1;-1
InChIKeyNEDTZRAYVWVPBD-UHFFFAOYSA-N
XLogP-0.04
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 5-0.04
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 sodium;hydride;2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one?
The IUPAC name of sodium;hydride;2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one (CID 173391525) is sodium;hydride;2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one.
What is the SMILES notation for sodium;hydride;2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one?
The canonical SMILES for sodium;hydride;2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one is CSc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one?
The InChIKey is NEDTZRAYVWVPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2S.Na.H/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);;/q;+1;-1.
What are the key properties of sodium;hydride;2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one?
sodium;hydride;2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one has a molecular weight of 334.34 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-methylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one is sourced from PubChem (CID 173391525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).