2-phenoxy-1-phenyl-2-(2H-tetrazol-5-ylsulfanyl)ethanone

C15H12N4O2S — CID 71393959

IUPAC2-phenoxy-1-phenyl-2-(2H-tetrazol-5-ylsulfanyl)ethanone
SMILESO=C(c1ccccc1)C(Oc1ccccc1)Sc1nn[nH]n1
InChIInChI=1S/C15H12N4O2S/c20-13(11-7-3-1-4-8-11)14(22-15-16-18-19-17-15)21-12-9-5-2-6-10-12/h1-10,14H,(H,16,17,18,19)
InChIKeyDGSSLNNZWFLDHR-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.58
Rot. Bonds6

About 2-phenoxy-1-phenyl-2-(2H-tetrazol-5-ylsulfanyl)ethanone

2-phenoxy-1-phenyl-2-(2H-tetrazol-5-ylsulfanyl)ethanone (PubChem CID 71393959) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-phenoxy-1-phenyl-2-(2H-tetrazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name2-phenoxy-1-phenyl-2-(2H-tetrazol-5-ylsulfanyl)ethanone
PubChem CID71393959
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name2-phenoxy-1-phenyl-2-(2H-tetrazol-5-ylsulfanyl)ethanone
SMILESO=C(c1ccccc1)C(Oc1ccccc1)Sc1nn[nH]n1
InChIInChI=1S/C15H12N4O2S/c20-13(11-7-3-1-4-8-11)14(22-15-16-18-19-17-15)21-12-9-5-2-6-10-12/h1-10,14H,(H,16,17,18,19)
InChIKeyDGSSLNNZWFLDHR-UHFFFAOYSA-N
XLogP2.58
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-phenyl-2-(2H-tetrazol-5-ylsulfanyl)ethanone?
The IUPAC name of 2-phenoxy-1-phenyl-2-(2H-tetrazol-5-ylsulfanyl)ethanone (CID 71393959) is 2-phenoxy-1-phenyl-2-(2H-tetrazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 2-phenoxy-1-phenyl-2-(2H-tetrazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 2-phenoxy-1-phenyl-2-(2H-tetrazol-5-ylsulfanyl)ethanone is O=C(c1ccccc1)C(Oc1ccccc1)Sc1nn[nH]n1.
What is the InChIKey of 2-phenoxy-1-phenyl-2-(2H-tetrazol-5-ylsulfanyl)ethanone?
The InChIKey is DGSSLNNZWFLDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c20-13(11-7-3-1-4-8-11)14(22-15-16-18-19-17-15)21-12-9-5-2-6-10-12/h1-10,14H,(H,16,17,18,19).
What are the key properties of 2-phenoxy-1-phenyl-2-(2H-tetrazol-5-ylsulfanyl)ethanone?
2-phenoxy-1-phenyl-2-(2H-tetrazol-5-ylsulfanyl)ethanone has a molecular weight of 312.35 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-phenyl-2-(2H-tetrazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 71393959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).