zinc bis(butoxy-(3-methylbutan-2-ylsulfanyl)-oxido-sulfanylidene-λ5-phosphane)

C18H40O4P2S4Zn — CID 121348750

IUPACzinc bis(butoxy-(3-methylbutan-2-ylsulfanyl)-oxido-sulfanylidene-λ5-phosphane)
SMILESCCCCOP([O-])(=S)SC(C)C(C)C.CCCCOP([O-])(=S)SC(C)C(C)C.[Zn+2]
InChIInChI=1S/2C9H21O2PS2.Zn/c2*1-5-6-7-11-12(10,13)14-9(4)8(2)3;/h2*8-9H,5-7H2,1-4H3,(H,10,13);/q;;+2/p-2
InChIKeyKPIWEKNCECDZOB-UHFFFAOYSA-L
MW576.12 g/mol
LogP6.33
Rot. Bonds14

About zinc bis(butoxy-(3-methylbutan-2-ylsulfanyl)-oxido-sulfanylidene-λ5-phosphane)

zinc bis(butoxy-(3-methylbutan-2-ylsulfanyl)-oxido-sulfanylidene-λ5-phosphane) (PubChem CID 121348750) has the molecular formula C18H40O4P2S4Zn and a molecular weight of 576.12 g/mol. Its IUPAC name is zinc bis(butoxy-(3-methylbutan-2-ylsulfanyl)-oxido-sulfanylidene-λ5-phosphane).

Molecular Properties

Compound Namezinc bis(butoxy-(3-methylbutan-2-ylsulfanyl)-oxido-sulfanylidene-λ5-phosphane)
PubChem CID121348750
Molecular FormulaC18H40O4P2S4Zn
Molecular Weight576.12 g/mol
Exact Mass574.06
IUPAC Namezinc bis(butoxy-(3-methylbutan-2-ylsulfanyl)-oxido-sulfanylidene-λ5-phosphane)
SMILESCCCCOP([O-])(=S)SC(C)C(C)C.CCCCOP([O-])(=S)SC(C)C(C)C.[Zn+2]
InChIInChI=1S/2C9H21O2PS2.Zn/c2*1-5-6-7-11-12(10,13)14-9(4)8(2)3;/h2*8-9H,5-7H2,1-4H3,(H,10,13);/q;;+2/p-2
InChIKeyKPIWEKNCECDZOB-UHFFFAOYSA-L
XLogP6.33
TPSA64.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.12
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

dibutyl phosphate;tetramethylphosphanium
CID 87474476
zinc bis(octoxy-oxido-propylsulfanyl-sulfanylidene-λ5-phosphane)
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bis(dibutoxy-oxido-sulfanylidene-λ5-phosphane);lead(2+)
CID 88816119
butoxy-methoxy-oxido-sulfanylidene-λ5-phosphane
CID 154398199
zinc octoxy-dioxido-sulfanylidene-λ5-phosphane
CID 157333832
magnesium dibutyl phosphate
CID 21400580
di(butan-2-yl)-butoxy-sulfanylidene-λ5-phosphane
CID 134995425
bis(dibutyl phosphate);triethyl(methyl)azanium;triethyl(methyl)phosphanium
CID 157214592
butyl propyl phosphate;nickel
CID 88805143
dibutyl phosphate;tetraethylazanium
CID 156853023
dibutoxy-sulfanyl-sulfanylidene-λ5-phosphane;iron
CID 161397250
CID 156594251
CID 156594251

Frequently Asked Questions

What is the IUPAC name of zinc bis(butoxy-(3-methylbutan-2-ylsulfanyl)-oxido-sulfanylidene-λ5-phosphane)?
The IUPAC name of zinc bis(butoxy-(3-methylbutan-2-ylsulfanyl)-oxido-sulfanylidene-λ5-phosphane) (CID 121348750) is zinc bis(butoxy-(3-methylbutan-2-ylsulfanyl)-oxido-sulfanylidene-λ5-phosphane).
What is the SMILES notation for zinc bis(butoxy-(3-methylbutan-2-ylsulfanyl)-oxido-sulfanylidene-λ5-phosphane)?
The canonical SMILES for zinc bis(butoxy-(3-methylbutan-2-ylsulfanyl)-oxido-sulfanylidene-λ5-phosphane) is CCCCOP([O-])(=S)SC(C)C(C)C.CCCCOP([O-])(=S)SC(C)C(C)C.[Zn+2].
What is the InChIKey of zinc bis(butoxy-(3-methylbutan-2-ylsulfanyl)-oxido-sulfanylidene-λ5-phosphane)?
The InChIKey is KPIWEKNCECDZOB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H21O2PS2.Zn/c2*1-5-6-7-11-12(10,13)14-9(4)8(2)3;/h2*8-9H,5-7H2,1-4H3,(H,10,13);/q;;+2/p-2.
What are the key properties of zinc bis(butoxy-(3-methylbutan-2-ylsulfanyl)-oxido-sulfanylidene-λ5-phosphane)?
zinc bis(butoxy-(3-methylbutan-2-ylsulfanyl)-oxido-sulfanylidene-λ5-phosphane) has a molecular weight of 576.12 g/mol, XLogP of 6.33, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(butoxy-(3-methylbutan-2-ylsulfanyl)-oxido-sulfanylidene-λ5-phosphane) is sourced from PubChem (CID 121348750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).