3-cyclohexyl-2-methyl-4-phenylsulfanyl-2-phosphorosobutanoic acid

C17H23O3PS — CID 174293187

IUPAC3-cyclohexyl-2-methyl-4-phenylsulfanyl-2-phosphorosobutanoic acid
SMILESCC(P=O)(C(=O)O)C(CSc1ccccc1)C1CCCCC1
InChIInChI=1S/C17H23O3PS/c1-17(21-20,16(18)19)15(13-8-4-2-5-9-13)12-22-14-10-6-3-7-11-14/h3,6-7,10-11,13,15H,2,4-5,8-9,12H2,1H3,(H,18,19)
InChIKeyFZEUTOZANIRPIR-UHFFFAOYSA-N
MW338.41 g/mol
LogP5.11
Rot. Bonds7

About 3-cyclohexyl-2-methyl-4-phenylsulfanyl-2-phosphorosobutanoic acid

3-cyclohexyl-2-methyl-4-phenylsulfanyl-2-phosphorosobutanoic acid (PubChem CID 174293187) has the molecular formula C17H23O3PS and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-cyclohexyl-2-methyl-4-phenylsulfanyl-2-phosphorosobutanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-methyl-4-phenylsulfanyl-2-phosphorosobutanoic acid
PubChem CID174293187
Molecular FormulaC17H23O3PS
Molecular Weight338.41 g/mol
Exact Mass338.11
IUPAC Name3-cyclohexyl-2-methyl-4-phenylsulfanyl-2-phosphorosobutanoic acid
SMILESCC(P=O)(C(=O)O)C(CSc1ccccc1)C1CCCCC1
InChIInChI=1S/C17H23O3PS/c1-17(21-20,16(18)19)15(13-8-4-2-5-9-13)12-22-14-10-6-3-7-11-14/h3,6-7,10-11,13,15H,2,4-5,8-9,12H2,1H3,(H,18,19)
InChIKeyFZEUTOZANIRPIR-UHFFFAOYSA-N
XLogP5.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.41
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-2-hydroxy-2-(phosphorosomethyl)-4-quinolin-2-ylsulfanylbutanoic acid
CID 154223109
phenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate
CID 101440660
N-(2-cyclohexyl-2-hydroxyethyl)-3-phenylsulfanylpropanamide
CID 56764303
1-cyclohexyl-3-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]urea
CID 47070919
1-cyclopentyl-3,3-dimethyl-1-phenylbutan-2-one
CID 118698010
cyclohexyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 100941161
[(2R)-1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 3-oxobutanoate
CID 46854835
N-(4-hydroxycyclohexyl)-2-methyl-3-phenylsulfanylpropanamide
CID 111113203
2-cycloheptyl-1-phenylpropan-1-one
CID 104844954
1-cyclopropyl-3-phenylsulfanylpropan-2-ol
CID 65142399
(1R)-1-cycloheptyl-N-(2-phenylsulfanylethyl)ethanamine
CID 81392929
2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 132984702

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-methyl-4-phenylsulfanyl-2-phosphorosobutanoic acid?
The IUPAC name of 3-cyclohexyl-2-methyl-4-phenylsulfanyl-2-phosphorosobutanoic acid (CID 174293187) is 3-cyclohexyl-2-methyl-4-phenylsulfanyl-2-phosphorosobutanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-methyl-4-phenylsulfanyl-2-phosphorosobutanoic acid?
The canonical SMILES for 3-cyclohexyl-2-methyl-4-phenylsulfanyl-2-phosphorosobutanoic acid is CC(P=O)(C(=O)O)C(CSc1ccccc1)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-2-methyl-4-phenylsulfanyl-2-phosphorosobutanoic acid?
The InChIKey is FZEUTOZANIRPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23O3PS/c1-17(21-20,16(18)19)15(13-8-4-2-5-9-13)12-22-14-10-6-3-7-11-14/h3,6-7,10-11,13,15H,2,4-5,8-9,12H2,1H3,(H,18,19).
What are the key properties of 3-cyclohexyl-2-methyl-4-phenylsulfanyl-2-phosphorosobutanoic acid?
3-cyclohexyl-2-methyl-4-phenylsulfanyl-2-phosphorosobutanoic acid has a molecular weight of 338.41 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-methyl-4-phenylsulfanyl-2-phosphorosobutanoic acid is sourced from PubChem (CID 174293187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).