zinc bis(bis(4-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane)

C28H28O4P2S4Zn — CID 18762380

IUPACzinc bis(bis(4-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane)
SMILESCc1ccc(OP(=S)([S-])Oc2ccc(C)cc2)cc1.Cc1ccc(OP(=S)([S-])Oc2ccc(C)cc2)cc1.[Zn+2]
InChIInChI=1S/2C14H15O2PS2.Zn/c2*1-11-3-7-13(8-4-11)15-17(18,19)16-14-9-5-12(2)6-10-14;/h2*3-10H,1-2H3,(H,18,19);/q;;+2/p-2
InChIKeyGAOPNGJOJKSJQX-UHFFFAOYSA-L
MW684.13 g/mol
LogP9.06
Rot. Bonds8

About zinc bis(bis(4-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane)

zinc bis(bis(4-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane) (PubChem CID 18762380) has the molecular formula C28H28O4P2S4Zn and a molecular weight of 684.13 g/mol. Its IUPAC name is zinc bis(bis(4-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane).

Molecular Properties

Compound Namezinc bis(bis(4-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane)
PubChem CID18762380
Molecular FormulaC28H28O4P2S4Zn
Molecular Weight684.13 g/mol
Exact Mass681.96
IUPAC Namezinc bis(bis(4-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane)
SMILESCc1ccc(OP(=S)([S-])Oc2ccc(C)cc2)cc1.Cc1ccc(OP(=S)([S-])Oc2ccc(C)cc2)cc1.[Zn+2]
InChIInChI=1S/2C14H15O2PS2.Zn/c2*1-11-3-7-13(8-4-11)15-17(18,19)16-14-9-5-12(2)6-10-14;/h2*3-10H,1-2H3,(H,18,19);/q;;+2/p-2
InChIKeyGAOPNGJOJKSJQX-UHFFFAOYSA-L
XLogP9.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.13
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

Tri-p-cresyl phosphate
CID 6529
Diphenyl cresyl phosphate
CID 520263
o-Cresyl phosphate
CID 6527
Tri-m-cresyl phosphate
CID 11232
Monocresyl diphenyl phosphate
CID 6528
Tris(nonylphenyl)phosphite
CID 76452
Phosphorous acid, tris(methylphenyl) ester
CID 12106
Tri-o-cresyl phosphite
CID 92937
Phosphoric acid, (1-methyl-1-phenylethyl)phenyl nonylphenyl phenyl ester
CID 91684
4-(1-Methylethyl)phenyl diphenyl phosphate
CID 91908
2,2,4,4,6,6-Hexakis-P-tolyloxy-,,-(1,3,5,2,4,6)triazatriphosphinine
CID 272993
Phenyl di(p-tolyl) phosphate
CID 631942

Frequently Asked Questions

What is the IUPAC name of zinc bis(bis(4-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane)?
The IUPAC name of zinc bis(bis(4-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane) (CID 18762380) is zinc bis(bis(4-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane).
What is the SMILES notation for zinc bis(bis(4-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane)?
The canonical SMILES for zinc bis(bis(4-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane) is Cc1ccc(OP(=S)([S-])Oc2ccc(C)cc2)cc1.Cc1ccc(OP(=S)([S-])Oc2ccc(C)cc2)cc1.[Zn+2].
What is the InChIKey of zinc bis(bis(4-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane)?
The InChIKey is GAOPNGJOJKSJQX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H15O2PS2.Zn/c2*1-11-3-7-13(8-4-11)15-17(18,19)16-14-9-5-12(2)6-10-14;/h2*3-10H,1-2H3,(H,18,19);/q;;+2/p-2.
What are the key properties of zinc bis(bis(4-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane)?
zinc bis(bis(4-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane) has a molecular weight of 684.13 g/mol, XLogP of 9.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(bis(4-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane) is sourced from PubChem (CID 18762380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).