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

C18H29OPS — CID 23415856

IUPACethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-sulfanylidene-λ5-phosphane
SMILESCCP(=S)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C18H29OPS/c1-5-20(21,16-9-7-6-8-10-16)19-18-13-15(4)11-12-17(18)14(2)3/h6-10,14-15,17-18H,5,11-13H2,1-4H3/t15-,17+,18-,20?/m1/s1
InChIKeyLIEZOBOOXOONDO-AUSZYXGQSA-N
MW324.47 g/mol
LogP5.20
Rot. Bonds5

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

ethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-sulfanylidene-λ5-phosphane (PubChem CID 23415856) has the molecular formula C18H29OPS and a molecular weight of 324.47 g/mol. Its IUPAC name is ethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Nameethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-sulfanylidene-λ5-phosphane
PubChem CID23415856
Molecular FormulaC18H29OPS
Molecular Weight324.47 g/mol
Exact Mass324.17
IUPAC Nameethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-sulfanylidene-λ5-phosphane
SMILESCCP(=S)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C18H29OPS/c1-5-20(21,16-9-7-6-8-10-16)19-18-13-15(4)11-12-17(18)14(2)3/h6-10,14-15,17-18H,5,11-13H2,1-4H3/t15-,17+,18-,20?/m1/s1
InChIKeyLIEZOBOOXOONDO-AUSZYXGQSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.47
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-phenylphosphoryl]methylbenzene
CID 102262705
N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine
CID 46702321
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
[2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11604696
[cyclohexyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 139080801

Frequently Asked Questions

What is the IUPAC name of ethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-sulfanylidene-λ5-phosphane?
The IUPAC name of ethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-sulfanylidene-λ5-phosphane (CID 23415856) is ethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for ethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for ethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-sulfanylidene-λ5-phosphane is CCP(=S)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1.
What is the InChIKey of ethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-sulfanylidene-λ5-phosphane?
The InChIKey is LIEZOBOOXOONDO-AUSZYXGQSA-N. The full InChI is InChI=1S/C18H29OPS/c1-5-20(21,16-9-7-6-8-10-16)19-18-13-15(4)11-12-17(18)14(2)3/h6-10,14-15,17-18H,5,11-13H2,1-4H3/t15-,17+,18-,20?/m1/s1.
What are the key properties of ethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-sulfanylidene-λ5-phosphane?
ethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-sulfanylidene-λ5-phosphane has a molecular weight of 324.47 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 23415856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).