dihydroxy-octylsulfanyl-sulfanylidene-λ5-phosphane;2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane

C24H54O4P2S4 — CID 87604085

IUPACdihydroxy-octylsulfanyl-sulfanylidene-λ5-phosphane;2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane
SMILESCCCCC(CC)COP(O)(=S)SCC(CC)CCCC.CCCCCCCCSP(O)(O)=S
InChIInChI=1S/C16H35O2PS2.C8H19O2PS2/c1-5-9-11-15(7-3)13-18-19(17,20)21-14-16(8-4)12-10-6-2;1-2-3-4-5-6-7-8-13-11(9,10)12/h15-16H,5-14H2,1-4H3,(H,17,20);2-8H2,1H3,(H2,9,10,12)
InChIKeyZEZSWGRYEKEHHB-UHFFFAOYSA-N
MW596.91 g/mol
LogP9.68
Rot. Bonds22

About dihydroxy-octylsulfanyl-sulfanylidene-λ5-phosphane;2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane

dihydroxy-octylsulfanyl-sulfanylidene-λ5-phosphane;2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane (PubChem CID 87604085) has the molecular formula C24H54O4P2S4 and a molecular weight of 596.91 g/mol. Its IUPAC name is dihydroxy-octylsulfanyl-sulfanylidene-λ5-phosphane;2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namedihydroxy-octylsulfanyl-sulfanylidene-λ5-phosphane;2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane
PubChem CID87604085
Molecular FormulaC24H54O4P2S4
Molecular Weight596.91 g/mol
Exact Mass596.24
IUPAC Namedihydroxy-octylsulfanyl-sulfanylidene-λ5-phosphane;2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane
SMILESCCCCC(CC)COP(O)(=S)SCC(CC)CCCC.CCCCCCCCSP(O)(O)=S
InChIInChI=1S/C16H35O2PS2.C8H19O2PS2/c1-5-9-11-15(7-3)13-18-19(17,20)21-14-16(8-4)12-10-6-2;1-2-3-4-5-6-7-8-13-11(9,10)12/h15-16H,5-14H2,1-4H3,(H,17,20);2-8H2,1H3,(H2,9,10,12)
InChIKeyZEZSWGRYEKEHHB-UHFFFAOYSA-N
XLogP9.68
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.91
LogP ≤ 59.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane
CID 22062721
2-butyloctylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
CID 141436934
2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid
CID 21217544
dihydroxy-sulfanylidene-tetradecylsulfanyl-λ5-phosphane
CID 21217456
hydroxy-octylsulfanyl-propoxy-sulfanylidene-λ5-phosphane
CID 174981933
hydroxy-sulfanylidene-triacontoxy-triacontylsulfanyl-λ5-phosphane
CID 161189025
hydroxy-octoxy-octylsulfanyl-sulfanylidene-λ5-phosphane;zinc
CID 87073233
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
hydroxy-nonoxy-nonylsulfanyl-sulfanylidene-λ5-phosphane;zinc
CID 87073286
2-ethylhexoxy(hexyl)phosphinic acid
CID 141274612
CID 54607094
CID 54607094
hydroxy-pentoxy-pentylsulfanyl-sulfanylidene-λ5-phosphane;zinc
CID 87073414

Frequently Asked Questions

What is the IUPAC name of dihydroxy-octylsulfanyl-sulfanylidene-λ5-phosphane;2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane?
The IUPAC name of dihydroxy-octylsulfanyl-sulfanylidene-λ5-phosphane;2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane (CID 87604085) is dihydroxy-octylsulfanyl-sulfanylidene-λ5-phosphane;2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for dihydroxy-octylsulfanyl-sulfanylidene-λ5-phosphane;2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for dihydroxy-octylsulfanyl-sulfanylidene-λ5-phosphane;2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane is CCCCC(CC)COP(O)(=S)SCC(CC)CCCC.CCCCCCCCSP(O)(O)=S.
What is the InChIKey of dihydroxy-octylsulfanyl-sulfanylidene-λ5-phosphane;2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane?
The InChIKey is ZEZSWGRYEKEHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O2PS2.C8H19O2PS2/c1-5-9-11-15(7-3)13-18-19(17,20)21-14-16(8-4)12-10-6-2;1-2-3-4-5-6-7-8-13-11(9,10)12/h15-16H,5-14H2,1-4H3,(H,17,20);2-8H2,1H3,(H2,9,10,12).
What are the key properties of dihydroxy-octylsulfanyl-sulfanylidene-λ5-phosphane;2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane?
dihydroxy-octylsulfanyl-sulfanylidene-λ5-phosphane;2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane has a molecular weight of 596.91 g/mol, XLogP of 9.68, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-octylsulfanyl-sulfanylidene-λ5-phosphane;2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 87604085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).