trizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate

C14H14O6P2S4Zn3 — CID 175857354

IUPACtrizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate
SMILES[O-]P([O-])([O-])=S.[O-]P([O-])([O-])=S.[Zn+2].[Zn+2].[Zn+2].c1ccc(CSSCc2ccccc2)cc1
InChIInChI=1S/C14H14S2.2H3O3PS.3Zn/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14;2*1-4(2,3)5;;;/h1-10H,11-12H2;2*(H3,1,2,3,5);;;/q;;;3*+2/p-6
InChIKeyKOYAWNWCZYNVJD-UHFFFAOYSA-H
MW664.65 g/mol
LogP-0.66
Rot. Bonds5

About trizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate

trizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate (PubChem CID 175857354) has the molecular formula C14H14O6P2S4Zn3 and a molecular weight of 664.65 g/mol. Its IUPAC name is trizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate.

Molecular Properties

Compound Nametrizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate
PubChem CID175857354
Molecular FormulaC14H14O6P2S4Zn3
Molecular Weight664.65 g/mol
Exact Mass659.70
IUPAC Nametrizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate
SMILES[O-]P([O-])([O-])=S.[O-]P([O-])([O-])=S.[Zn+2].[Zn+2].[Zn+2].c1ccc(CSSCc2ccccc2)cc1
InChIInChI=1S/C14H14S2.2H3O3PS.3Zn/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14;2*1-4(2,3)5;;;/h1-10H,11-12H2;2*(H3,1,2,3,5);;;/q;;;3*+2/p-6
InChIKeyKOYAWNWCZYNVJD-UHFFFAOYSA-H
XLogP-0.66
TPSA138.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.65
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(benzyldisulfanyl)ethylbenzene
CID 88836915
(nitrodisulfanyl)methylbenzene
CID 175313203
(benzyldisulfanyl)methylbenzene;carbamic acid
CID 159723781
[amino(hydroxy)phosphinothioyl]sulfanylmethylbenzene
CID 68500660
(benzyltetrasulfanyl)methylbenzene;ethane
CID 143979084
potassium benzylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane
CID 70633644
benzylsulfanyl(hydroxy)phosphinate
CID 140570730
S-benzylsulfanyl methanethioate
CID 173425612
3-(benzyldisulfanyl)propanal
CID 21471211
(heptyldisulfanyl)methylbenzene
CID 141419061
S-benzylthiohydroxylamine
CID 14664407
benzyl thiohypochlorite
CID 11332618

Frequently Asked Questions

What is the IUPAC name of trizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate?
The IUPAC name of trizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate (CID 175857354) is trizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate.
What is the SMILES notation for trizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate?
The canonical SMILES for trizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate is [O-]P([O-])([O-])=S.[O-]P([O-])([O-])=S.[Zn+2].[Zn+2].[Zn+2].c1ccc(CSSCc2ccccc2)cc1.
What is the InChIKey of trizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate?
The InChIKey is KOYAWNWCZYNVJD-UHFFFAOYSA-H. The full InChI is InChI=1S/C14H14S2.2H3O3PS.3Zn/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14;2*1-4(2,3)5;;;/h1-10H,11-12H2;2*(H3,1,2,3,5);;;/q;;;3*+2/p-6.
What are the key properties of trizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate?
trizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate has a molecular weight of 664.65 g/mol, XLogP of -0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate is sourced from PubChem (CID 175857354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).