zinc (2,3-diheptylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane

C20H33O2PS2Zn — CID 68945518

IUPACzinc (2,3-diheptylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane
SMILESCCCCCCCc1cccc(OP([O-])(=S)[S-])c1CCCCCCC.[Zn+2]
InChIInChI=1S/C20H35O2PS2.Zn/c1-3-5-7-9-11-14-18-15-13-17-20(22-23(21,24)25)19(18)16-12-10-8-6-4-2;/h13,15,17H,3-12,14,16H2,1-2H3,(H2,21,24,25);/q;+2/p-2
InChIKeyRXVGSLUYLVJRTA-UHFFFAOYSA-L
MW465.98 g/mol
LogP6.22
Rot. Bonds14

About zinc (2,3-diheptylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane

zinc (2,3-diheptylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane (PubChem CID 68945518) has the molecular formula C20H33O2PS2Zn and a molecular weight of 465.98 g/mol. Its IUPAC name is zinc (2,3-diheptylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane.

Molecular Properties

Compound Namezinc (2,3-diheptylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane
PubChem CID68945518
Molecular FormulaC20H33O2PS2Zn
Molecular Weight465.98 g/mol
Exact Mass464.10
IUPAC Namezinc (2,3-diheptylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane
SMILESCCCCCCCc1cccc(OP([O-])(=S)[S-])c1CCCCCCC.[Zn+2]
InChIInChI=1S/C20H35O2PS2.Zn/c1-3-5-7-9-11-14-18-15-13-17-20(22-23(21,24)25)19(18)16-12-10-8-6-4-2;/h13,15,17H,3-12,14,16H2,1-2H3,(H2,21,24,25);/q;+2/p-2
InChIKeyRXVGSLUYLVJRTA-UHFFFAOYSA-L
XLogP6.22
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 56.22
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'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

zinc (2-octylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane
CID 70606516
(2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane
CID 141318891
(2,6-dioctylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane;tin(2+) dihydride
CID 173428384
[[2,3-di(nonyl)phenoxy]-hydroxyphosphinothioyl] hypochlorite
CID 88766584
1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001
1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene
CID 101318693
bis(2,3-dihexylphenyl) carbonate
CID 67179233
hexakis(bis(2-nonylphenoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum
CID 23071486
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940

Frequently Asked Questions

What is the IUPAC name of zinc (2,3-diheptylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane?
The IUPAC name of zinc (2,3-diheptylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane (CID 68945518) is zinc (2,3-diheptylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane.
What is the SMILES notation for zinc (2,3-diheptylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane?
The canonical SMILES for zinc (2,3-diheptylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane is CCCCCCCc1cccc(OP([O-])(=S)[S-])c1CCCCCCC.[Zn+2].
What is the InChIKey of zinc (2,3-diheptylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane?
The InChIKey is RXVGSLUYLVJRTA-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H35O2PS2.Zn/c1-3-5-7-9-11-14-18-15-13-17-20(22-23(21,24)25)19(18)16-12-10-8-6-4-2;/h13,15,17H,3-12,14,16H2,1-2H3,(H2,21,24,25);/q;+2/p-2.
What are the key properties of zinc (2,3-diheptylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane?
zinc (2,3-diheptylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane has a molecular weight of 465.98 g/mol, XLogP of 6.22, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc (2,3-diheptylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane is sourced from PubChem (CID 68945518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).