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

C22H29O2PS — CID 132512875

IUPAC[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylsulfanylphosphoryl]benzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H29O2PS/c1-17(2)21-15-14-18(3)16-22(21)24-25(23,19-10-6-4-7-11-19)26-20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3/t18-,21+,22-,25?/m1/s1
InChIKeyKOUAAKUUHOURDQ-RBUVZMSVSA-N
MW388.51 g/mol
LogP6.77
Rot. Bonds6

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

[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylsulfanylphosphoryl]benzene (PubChem CID 132512875) has the molecular formula C22H29O2PS and a molecular weight of 388.51 g/mol. Its IUPAC name is [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylsulfanylphosphoryl]benzene.

Molecular Properties

Compound Name[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylsulfanylphosphoryl]benzene
PubChem CID132512875
Molecular FormulaC22H29O2PS
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylsulfanylphosphoryl]benzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H29O2PS/c1-17(2)21-15-14-18(3)16-22(21)24-25(23,19-10-6-4-7-11-19)26-20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3/t18-,21+,22-,25?/m1/s1
InChIKeyKOUAAKUUHOURDQ-RBUVZMSVSA-N
XLogP6.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.77
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

[[(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-(2-phenylsulfanylethyl)phosphoryl]benzene
CID 11582440
N-[(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]propan-2-amine
CID 3577659
1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene
CID 102226548
[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
N-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]propan-2-amine
CID 11907532
[ethenyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11702254
[cyclohexyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 139080801
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene
CID 102262705
2-methyl-N-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]propan-2-amine
CID 11899942

Frequently Asked Questions

What is the IUPAC name of [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylsulfanylphosphoryl]benzene?
The IUPAC name of [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylsulfanylphosphoryl]benzene (CID 132512875) is [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylsulfanylphosphoryl]benzene.
What is the SMILES notation for [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylsulfanylphosphoryl]benzene?
The canonical SMILES for [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylsulfanylphosphoryl]benzene is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(Sc1ccccc1)c1ccccc1.
What is the InChIKey of [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylsulfanylphosphoryl]benzene?
The InChIKey is KOUAAKUUHOURDQ-RBUVZMSVSA-N. The full InChI is InChI=1S/C22H29O2PS/c1-17(2)21-15-14-18(3)16-22(21)24-25(23,19-10-6-4-7-11-19)26-20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3/t18-,21+,22-,25?/m1/s1.
What are the key properties of [[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylsulfanylphosphoryl]benzene?
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylsulfanylphosphoryl]benzene has a molecular weight of 388.51 g/mol, XLogP of 6.77, 6 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-phenylsulfanylphosphoryl]benzene is sourced from PubChem (CID 132512875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).