zinc;diheptoxy-phenylsulfanyl-sulfanylidene-λ5-phosphane;sulfide

C20H35O2PS3Zn — CID 87462018

IUPACzinc;diheptoxy-phenylsulfanyl-sulfanylidene-λ5-phosphane;sulfide
SMILESCCCCCCCOP(=S)(OCCCCCCC)Sc1ccccc1.[S-2].[Zn+2]
InChIInChI=1S/C20H35O2PS2.S.Zn/c1-3-5-7-9-14-18-21-23(24,22-19-15-10-8-6-4-2)25-20-16-12-11-13-17-20;;/h11-13,16-17H,3-10,14-15,18-19H2,1-2H3;;/q;-2;+2
InChIKeyJGYJBZBUCRADJQ-UHFFFAOYSA-N
MW500.06 g/mol
LogP7.97
Rot. Bonds16

About zinc;diheptoxy-phenylsulfanyl-sulfanylidene-λ5-phosphane;sulfide

zinc;diheptoxy-phenylsulfanyl-sulfanylidene-λ5-phosphane;sulfide (PubChem CID 87462018) has the molecular formula C20H35O2PS3Zn and a molecular weight of 500.06 g/mol. Its IUPAC name is zinc;diheptoxy-phenylsulfanyl-sulfanylidene-λ5-phosphane;sulfide.

Molecular Properties

Compound Namezinc;diheptoxy-phenylsulfanyl-sulfanylidene-λ5-phosphane;sulfide
PubChem CID87462018
Molecular FormulaC20H35O2PS3Zn
Molecular Weight500.06 g/mol
Exact Mass498.08
IUPAC Namezinc;diheptoxy-phenylsulfanyl-sulfanylidene-λ5-phosphane;sulfide
SMILESCCCCCCCOP(=S)(OCCCCCCC)Sc1ccccc1.[S-2].[Zn+2]
InChIInChI=1S/C20H35O2PS2.S.Zn/c1-3-5-7-9-14-18-21-23(24,22-19-15-10-8-6-4-2)25-20-16-12-11-13-17-20;;/h11-13,16-17H,3-10,14-15,18-19H2,1-2H3;;/q;-2;+2
InChIKeyJGYJBZBUCRADJQ-UHFFFAOYSA-N
XLogP7.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.06
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexoxy-diphenyl-sulfanylidene-λ5-phosphane
CID 134935003
dibutoxyphosphorylsulfanylbenzene
CID 12968047
(dihexadecoxyphosphinothioyldisulfanyl)-dihexadecoxy-sulfanylidene-λ5-phosphane
CID 12599758
zinc octoxy-dioxido-sulfanylidene-λ5-phosphane
CID 157333832
didecoxy-decylsulfanyl-sulfanylidene-lambda5-phosphane
CID 12598537
pentoxysulfanylbenzene
CID 10921472
didodecoxy(phenylsulfanyl)phosphane
CID 169021421
[decoxy(phenyl)phosphoryl]benzene
CID 135066173
di(tridecoxy)phosphorylbenzene
CID 87531060
dibutoxy-phenyl-sulfanylidene-lambda5-phosphane
CID 10968132
nickel;octylsulfanylbenzene
CID 157277722
[butoxy(prop-2-enoxy)phosphoryl]sulfanylbenzene
CID 57282900

Frequently Asked Questions

What is the IUPAC name of zinc;diheptoxy-phenylsulfanyl-sulfanylidene-λ5-phosphane;sulfide?
The IUPAC name of zinc;diheptoxy-phenylsulfanyl-sulfanylidene-λ5-phosphane;sulfide (CID 87462018) is zinc;diheptoxy-phenylsulfanyl-sulfanylidene-λ5-phosphane;sulfide.
What is the SMILES notation for zinc;diheptoxy-phenylsulfanyl-sulfanylidene-λ5-phosphane;sulfide?
The canonical SMILES for zinc;diheptoxy-phenylsulfanyl-sulfanylidene-λ5-phosphane;sulfide is CCCCCCCOP(=S)(OCCCCCCC)Sc1ccccc1.[S-2].[Zn+2].
What is the InChIKey of zinc;diheptoxy-phenylsulfanyl-sulfanylidene-λ5-phosphane;sulfide?
The InChIKey is JGYJBZBUCRADJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35O2PS2.S.Zn/c1-3-5-7-9-14-18-21-23(24,22-19-15-10-8-6-4-2)25-20-16-12-11-13-17-20;;/h11-13,16-17H,3-10,14-15,18-19H2,1-2H3;;/q;-2;+2.
What are the key properties of zinc;diheptoxy-phenylsulfanyl-sulfanylidene-λ5-phosphane;sulfide?
zinc;diheptoxy-phenylsulfanyl-sulfanylidene-λ5-phosphane;sulfide has a molecular weight of 500.06 g/mol, XLogP of 7.97, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;diheptoxy-phenylsulfanyl-sulfanylidene-λ5-phosphane;sulfide is sourced from PubChem (CID 87462018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).