2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione

C22H14N4O2S — CID 71343927

IUPAC2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(CSc3nnnn3-c3ccccc3)ccc21
InChIInChI=1S/C22H14N4O2S/c27-20-16-8-4-5-9-17(16)21(28)19-12-14(10-11-18(19)20)13-29-22-23-24-25-26(22)15-6-2-1-3-7-15/h1-12H,13H2
InChIKeyIKRYFYYQYVUJKB-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.73
Rot. Bonds4

About 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione

2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione (PubChem CID 71343927) has the molecular formula C22H14N4O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione
PubChem CID71343927
Molecular FormulaC22H14N4O2S
Molecular Weight398.45 g/mol
Exact Mass398.08
IUPAC Name2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(CSc3nnnn3-c3ccccc3)ccc21
InChIInChI=1S/C22H14N4O2S/c27-20-16-8-4-5-9-17(16)21(28)19-12-14(10-11-18(19)20)13-29-22-23-24-25-26(22)15-6-2-1-3-7-15/h1-12H,13H2
InChIKeyIKRYFYYQYVUJKB-UHFFFAOYSA-N
XLogP3.73
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione?
The IUPAC name of 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione (CID 71343927) is 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione.
What is the SMILES notation for 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione?
The canonical SMILES for 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2cc(CSc3nnnn3-c3ccccc3)ccc21.
What is the InChIKey of 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione?
The InChIKey is IKRYFYYQYVUJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O2S/c27-20-16-8-4-5-9-17(16)21(28)19-12-14(10-11-18(19)20)13-29-22-23-24-25-26(22)15-6-2-1-3-7-15/h1-12H,13H2.
What are the key properties of 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione?
2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione has a molecular weight of 398.45 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione is sourced from PubChem (CID 71343927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).