diphenoxy-sulfanyl-sulfanylidene-λ5-phosphane azide

C12H11N3O2PS2- — CID 172686143

IUPACdiphenoxy-sulfanyl-sulfanylidene-λ5-phosphane azide
SMILESS=P(S)(Oc1ccccc1)Oc1ccccc1.[N-]=[N+]=[N-]
InChIInChI=1S/C12H11O2PS2.N3/c16-15(17,13-11-7-3-1-4-8-11)14-12-9-5-2-6-10-12;1-3-2/h1-10H,(H,16,17);/q;-1
InChIKeyBBGJSLILFJUSKJ-UHFFFAOYSA-N
MW324.35 g/mol
LogP5.16
Rot. Bonds4

About diphenoxy-sulfanyl-sulfanylidene-λ5-phosphane azide

diphenoxy-sulfanyl-sulfanylidene-λ5-phosphane azide (PubChem CID 172686143) has the molecular formula C12H11N3O2PS2- and a molecular weight of 324.35 g/mol. Its IUPAC name is diphenoxy-sulfanyl-sulfanylidene-λ5-phosphane azide.

Molecular Properties

Compound Namediphenoxy-sulfanyl-sulfanylidene-λ5-phosphane azide
PubChem CID172686143
Molecular FormulaC12H11N3O2PS2-
Molecular Weight324.35 g/mol
Exact Mass324.00
IUPAC Namediphenoxy-sulfanyl-sulfanylidene-λ5-phosphane azide
SMILESS=P(S)(Oc1ccccc1)Oc1ccccc1.[N-]=[N+]=[N-]
InChIInChI=1S/C12H11O2PS2.N3/c16-15(17,13-11-7-3-1-4-8-11)14-12-9-5-2-6-10-12;1-3-2/h1-10H,(H,16,17);/q;-1
InChIKeyBBGJSLILFJUSKJ-UHFFFAOYSA-N
XLogP5.16
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.35
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

zinc oxido-diphenoxy-sulfanylidene-lambda5-phosphane
CID 18762383
diphenoxy-sulfanylidene-sulfido-λ5-phosphane
CID 3553797
phenoxy-diphenyl-sulfanylidene-lambda5-phosphane
CID 13410918
isocyanic acid;triphenoxy(sulfanylidene)-λ5-phosphane
CID 172773715
dihydroxy-phenoxy-sulfanylidene-λ5-phosphane;ethene
CID 88776379
phenoxy-phenyl-silyl-sulfanylidene-λ5-phosphane
CID 174962173
bis(4-ethylphenoxy)-sulfanyl-sulfanylidene-λ5-phosphane;methanol
CID 162747363
(3-methylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane
CID 89083431
dihydroxy-[hydroxy(phenoxy)phosphinothioyl]oxy-sulfanylidene-λ5-phosphane
CID 87475598
chloro-(chloromethyl)-phenoxy-sulfanylidene-lambda5-phosphane
CID 14812628
[methyl(diphenoxy)-λ5-phosphanylidene]azanide;yttrium
CID 58152781
N,N'-bis(diphenoxyphosphinothioyl)ethanedithioamide
CID 141224594

Frequently Asked Questions

What is the IUPAC name of diphenoxy-sulfanyl-sulfanylidene-λ5-phosphane azide?
The IUPAC name of diphenoxy-sulfanyl-sulfanylidene-λ5-phosphane azide (CID 172686143) is diphenoxy-sulfanyl-sulfanylidene-λ5-phosphane azide.
What is the SMILES notation for diphenoxy-sulfanyl-sulfanylidene-λ5-phosphane azide?
The canonical SMILES for diphenoxy-sulfanyl-sulfanylidene-λ5-phosphane azide is S=P(S)(Oc1ccccc1)Oc1ccccc1.[N-]=[N+]=[N-].
What is the InChIKey of diphenoxy-sulfanyl-sulfanylidene-λ5-phosphane azide?
The InChIKey is BBGJSLILFJUSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11O2PS2.N3/c16-15(17,13-11-7-3-1-4-8-11)14-12-9-5-2-6-10-12;1-3-2/h1-10H,(H,16,17);/q;-1.
What are the key properties of diphenoxy-sulfanyl-sulfanylidene-λ5-phosphane azide?
diphenoxy-sulfanyl-sulfanylidene-λ5-phosphane azide has a molecular weight of 324.35 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenoxy-sulfanyl-sulfanylidene-λ5-phosphane azide is sourced from PubChem (CID 172686143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).