methyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate

C22H41O3PS2 — CID 11190116

IUPACmethyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate
SMILESCSC(=S)P(=O)(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/C22H41O3PS2/c1-14(2)18-10-8-16(5)12-20(18)24-26(23,22(27)28-7)25-21-13-17(6)9-11-19(21)15(3)4/h14-21H,8-13H2,1-7H3/t16-,17-,18+,19+,20-,21-/m1/s1
InChIKeyKZTHQYWVUGDNLV-OKAKVDCISA-N
MW448.68 g/mol
LogP7.78
Rot. Bonds7

About methyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate

methyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate (PubChem CID 11190116) has the molecular formula C22H41O3PS2 and a molecular weight of 448.68 g/mol. Its IUPAC name is methyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate.

Molecular Properties

Compound Namemethyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate
PubChem CID11190116
Molecular FormulaC22H41O3PS2
Molecular Weight448.68 g/mol
Exact Mass448.22
IUPAC Namemethyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate
SMILESCSC(=S)P(=O)(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/C22H41O3PS2/c1-14(2)18-10-8-16(5)12-20(18)24-26(23,22(27)28-7)25-21-13-17(6)9-11-19(21)15(3)4/h14-21H,8-13H2,1-7H3/t16-,17-,18+,19+,20-,21-/m1/s1
InChIKeyKZTHQYWVUGDNLV-OKAKVDCISA-N
XLogP7.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.68
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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
(5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate
CID 54119875
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
hydroxy-methoxy-(5-methyl-2-propan-2-ylcyclohexyl)oxy-sulfanylidene-λ5-phosphane
CID 102070240
(1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-1-ol
CID 124721035
2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate
CID 54281799
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 98130025
(1R,2S,4S)-4-methyl-2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane
CID 70687940
(2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane
CID 124667888
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984

Frequently Asked Questions

What is the IUPAC name of methyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate?
The IUPAC name of methyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate (CID 11190116) is methyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate.
What is the SMILES notation for methyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate?
The canonical SMILES for methyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate is CSC(=S)P(=O)(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 methyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate?
The InChIKey is KZTHQYWVUGDNLV-OKAKVDCISA-N. The full InChI is InChI=1S/C22H41O3PS2/c1-14(2)18-10-8-16(5)12-20(18)24-26(23,22(27)28-7)25-21-13-17(6)9-11-19(21)15(3)4/h14-21H,8-13H2,1-7H3/t16-,17-,18+,19+,20-,21-/m1/s1.
What are the key properties of methyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate?
methyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate has a molecular weight of 448.68 g/mol, XLogP of 7.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate is sourced from PubChem (CID 11190116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).