[bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane

C40H76O4P2S4 — CID 11457094

IUPAC[bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=S)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)SSP(=S)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C40H76O4P2S4/c1-25(2)33-17-13-29(9)21-37(33)41-45(47,42-38-22-30(10)14-18-34(38)26(3)4)49-50-46(48,43-39-23-31(11)15-19-35(39)27(5)6)44-40-24-32(12)16-20-36(40)28(7)8/h25-40H,13-24H2,1-12H3/t29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-/m1/s1
InChIKeyAAHPPULVUAEZBR-YJXGADDUSA-N
MW811.26 g/mol
LogP14.73
Rot. Bonds15

About [bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane

[bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane (PubChem CID 11457094) has the molecular formula C40H76O4P2S4 and a molecular weight of 811.26 g/mol. Its IUPAC name is [bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name[bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane
PubChem CID11457094
Molecular FormulaC40H76O4P2S4
Molecular Weight811.26 g/mol
Exact Mass810.41
IUPAC Name[bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=S)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)SSP(=S)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C40H76O4P2S4/c1-25(2)33-17-13-29(9)21-37(33)41-45(47,42-38-22-30(10)14-18-34(38)26(3)4)49-50-46(48,43-39-23-31(11)15-19-35(39)27(5)6)44-40-24-32(12)16-20-36(40)28(7)8/h25-40H,13-24H2,1-12H3/t29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-/m1/s1
InChIKeyAAHPPULVUAEZBR-YJXGADDUSA-N
XLogP14.73
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.26
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane with MolForge

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Related Compounds

hydroxy-methoxy-(5-methyl-2-propan-2-ylcyclohexyl)oxy-sulfanylidene-λ5-phosphane
CID 102070240
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
methyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate
CID 11190116
(1R,2S,4S)-4-methyl-2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane
CID 70687940
(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane
CID 176736545
(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinite
CID 101185774
(5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate
CID 54119875
2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinothioyl]oxy-N,N-dimethylethanamine
CID 57320646
ethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-sulfanylidene-λ5-phosphane
CID 23415856
methyl-tris[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]silane
CID 101270451
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
trimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxysilane
CID 11138915

Frequently Asked Questions

What is the IUPAC name of [bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane?
The IUPAC name of [bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane (CID 11457094) is [bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane.
What is the SMILES notation for [bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane?
The canonical SMILES for [bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=S)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)SSP(=S)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane?
The InChIKey is AAHPPULVUAEZBR-YJXGADDUSA-N. The full InChI is InChI=1S/C40H76O4P2S4/c1-25(2)33-17-13-29(9)21-37(33)41-45(47,42-38-22-30(10)14-18-34(38)26(3)4)49-50-46(48,43-39-23-31(11)15-19-35(39)27(5)6)44-40-24-32(12)16-20-36(40)28(7)8/h25-40H,13-24H2,1-12H3/t29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-/m1/s1.
What are the key properties of [bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane?
[bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane has a molecular weight of 811.26 g/mol, XLogP of 14.73, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 11457094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).