(3R)-3-cyclohexyl-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one

C19H29O4PS — CID 134845738

IUPAC(3R)-3-cyclohexyl-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one
SMILESCCOP(=O)(OCC)S[C@H](CC(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C19H29O4PS/c1-3-22-24(21,23-4-2)25-19(17-13-9-6-10-14-17)15-18(20)16-11-7-5-8-12-16/h5,7-8,11-12,17,19H,3-4,6,9-10,13-15H2,1-2H3/t19-/m1/s1
InChIKeyIQDWKOXKXYJDKX-LJQANCHMSA-N
MW384.48 g/mol
LogP6.12
Rot. Bonds10

About (3R)-3-cyclohexyl-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one

(3R)-3-cyclohexyl-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one (PubChem CID 134845738) has the molecular formula C19H29O4PS and a molecular weight of 384.48 g/mol. Its IUPAC name is (3R)-3-cyclohexyl-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-cyclohexyl-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one
PubChem CID134845738
Molecular FormulaC19H29O4PS
Molecular Weight384.48 g/mol
Exact Mass384.15
IUPAC Name(3R)-3-cyclohexyl-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one
SMILESCCOP(=O)(OCC)S[C@H](CC(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C19H29O4PS/c1-3-22-24(21,23-4-2)25-19(17-13-9-6-10-14-17)15-18(20)16-11-7-5-8-12-16/h5,7-8,11-12,17,19H,3-4,6,9-10,13-15H2,1-2H3/t19-/m1/s1
InChIKeyIQDWKOXKXYJDKX-LJQANCHMSA-N
XLogP6.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one
CID 134845607
N-[cyclohexyl(diethoxyphosphoryl)methyl]-1,1-diphenylmethanimine
CID 11058740
[cyclohexylsulfanyl(ethoxy)phosphoryl]oxybenzene
CID 137470215
2-(1-cyclohexyl-3-oxo-3-phenylpropyl)propanedinitrile
CID 101484964
ethyl (2S)-2-(2-benzoylhydrazinyl)-2-cyclohexylacetate
CID 142714255
(1-cyclohexyl-2-hydroxyethyl) benzoate
CID 85344980
3-diphenoxyphosphorylsulfanyl-1-phenylbutan-1-one
CID 134845741
ethyl (3S)-3-cyclohexyl-3-phenylpropanoate
CID 125468052
3-benzoyloxy-3-cyclohexylpropanoic acid
CID 170239924
2-cycloheptyl-1-phenylpropan-1-one
CID 104844954
(3R)-3-ethoxy-3-hydroxy-1-phenylpropan-1-one
CID 68510519
2-[ethoxy(phenyl)phosphoryl]-1-phenylethanone
CID 929448

Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclohexyl-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one?
The IUPAC name of (3R)-3-cyclohexyl-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one (CID 134845738) is (3R)-3-cyclohexyl-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one.
What is the SMILES notation for (3R)-3-cyclohexyl-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one?
The canonical SMILES for (3R)-3-cyclohexyl-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one is CCOP(=O)(OCC)S[C@H](CC(=O)c1ccccc1)C1CCCCC1.
What is the InChIKey of (3R)-3-cyclohexyl-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one?
The InChIKey is IQDWKOXKXYJDKX-LJQANCHMSA-N. The full InChI is InChI=1S/C19H29O4PS/c1-3-22-24(21,23-4-2)25-19(17-13-9-6-10-14-17)15-18(20)16-11-7-5-8-12-16/h5,7-8,11-12,17,19H,3-4,6,9-10,13-15H2,1-2H3/t19-/m1/s1.
What are the key properties of (3R)-3-cyclohexyl-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one?
(3R)-3-cyclohexyl-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one has a molecular weight of 384.48 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyclohexyl-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one is sourced from PubChem (CID 134845738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).