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

C16H12N4O2S — CID 19865563

IUPAC2-ethylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one
SMILESCCSc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1
InChIInChI=1S/C16H12N4O2S/c1-2-23-10-4-6-13-12(8-10)15(21)11-5-3-9(7-14(11)22-13)16-17-19-20-18-16/h3-8H,2H2,1H3,(H,17,18,19,20)
InChIKeyDXYXTQGHCHDDLO-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.24
Rot. Bonds3

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

2-ethylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one (PubChem CID 19865563) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one.

Molecular Properties

Compound Name2-ethylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one
PubChem CID19865563
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name2-ethylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one
SMILESCCSc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1
InChIInChI=1S/C16H12N4O2S/c1-2-23-10-4-6-13-12(8-10)15(21)11-5-3-9(7-14(11)22-13)16-17-19-20-18-16/h3-8H,2H2,1H3,(H,17,18,19,20)
InChIKeyDXYXTQGHCHDDLO-UHFFFAOYSA-N
XLogP3.24
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.24
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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Related Compounds

CID 70372151
CID 70372151
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2-phenyl-6-(2H-tetrazol-5-yl)chromen-4-one
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CID 21325063
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2-propoxy-6-(2H-tetrazol-5-yl)thioxanthen-9-one
CID 10830842
9-oxo-N-(2H-tetrazol-5-yl)xanthene-2-sulfonamide
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CID 174058892

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one?
The IUPAC name of 2-ethylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one (CID 19865563) is 2-ethylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one.
What is the SMILES notation for 2-ethylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one?
The canonical SMILES for 2-ethylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one is CCSc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1.
What is the InChIKey of 2-ethylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one?
The InChIKey is DXYXTQGHCHDDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c1-2-23-10-4-6-13-12(8-10)15(21)11-5-3-9(7-14(11)22-13)16-17-19-20-18-16/h3-8H,2H2,1H3,(H,17,18,19,20).
What are the key properties of 2-ethylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one?
2-ethylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one has a molecular weight of 324.37 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one is sourced from PubChem (CID 19865563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).