[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-(2-phenylsulfanylethyl)phosphoryl]benzene

C24H33O2PS — CID 11582440

IUPAC[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-(2-phenylsulfanylethyl)phosphoryl]benzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(CCSc1ccccc1)c1ccccc1
InChIInChI=1S/C24H33O2PS/c1-19(2)23-15-14-20(3)18-24(23)26-27(25,21-10-6-4-7-11-21)16-17-28-22-12-8-5-9-13-22/h4-13,19-20,23-24H,14-18H2,1-3H3/t20-,23+,24-,27+/m1/s1
InChIKeyKLRONDRTIDGMQU-ULGZCJNSSA-N
MW416.57 g/mol
LogP6.86
Rot. Bonds8

About [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-(2-phenylsulfanylethyl)phosphoryl]benzene

[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-(2-phenylsulfanylethyl)phosphoryl]benzene (PubChem CID 11582440) has the molecular formula C24H33O2PS and a molecular weight of 416.57 g/mol. Its IUPAC name is [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-(2-phenylsulfanylethyl)phosphoryl]benzene.

Molecular Properties

Compound Name[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-(2-phenylsulfanylethyl)phosphoryl]benzene
PubChem CID11582440
Molecular FormulaC24H33O2PS
Molecular Weight416.57 g/mol
Exact Mass416.19
IUPAC Name[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-(2-phenylsulfanylethyl)phosphoryl]benzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(CCSc1ccccc1)c1ccccc1
InChIInChI=1S/C24H33O2PS/c1-19(2)23-15-14-20(3)18-24(23)26-27(25,21-10-6-4-7-11-21)16-17-28-22-12-8-5-9-13-22/h4-13,19-20,23-24H,14-18H2,1-3H3/t20-,23+,24-,27+/m1/s1
InChIKeyKLRONDRTIDGMQU-ULGZCJNSSA-N
XLogP6.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

triethoxy-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]ethyl]silane
CID 11655780
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene
CID 102262705
[2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11604696
[[(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,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylsulfanylphosphoryl]benzene
CID 132512875
N-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]propan-2-amine
CID 11907532
1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene
CID 102226548
N-[(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]propan-2-amine
CID 3577659
[cyclopentyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11617205
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene
CID 46702319
[ethenyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11702254

Frequently Asked Questions

What is the IUPAC name of [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-(2-phenylsulfanylethyl)phosphoryl]benzene?
The IUPAC name of [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-(2-phenylsulfanylethyl)phosphoryl]benzene (CID 11582440) is [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-(2-phenylsulfanylethyl)phosphoryl]benzene.
What is the SMILES notation for [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-(2-phenylsulfanylethyl)phosphoryl]benzene?
The canonical SMILES for [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-(2-phenylsulfanylethyl)phosphoryl]benzene is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(CCSc1ccccc1)c1ccccc1.
What is the InChIKey of [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-(2-phenylsulfanylethyl)phosphoryl]benzene?
The InChIKey is KLRONDRTIDGMQU-ULGZCJNSSA-N. The full InChI is InChI=1S/C24H33O2PS/c1-19(2)23-15-14-20(3)18-24(23)26-27(25,21-10-6-4-7-11-21)16-17-28-22-12-8-5-9-13-22/h4-13,19-20,23-24H,14-18H2,1-3H3/t20-,23+,24-,27+/m1/s1.
What are the key properties of [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-(2-phenylsulfanylethyl)phosphoryl]benzene?
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-(2-phenylsulfanylethyl)phosphoryl]benzene has a molecular weight of 416.57 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-(2-phenylsulfanylethyl)phosphoryl]benzene is sourced from PubChem (CID 11582440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).