(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid

C23H25ClO3S — CID 7021292

IUPAC(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid
SMILESO=C(CC(SCc1ccc(Cl)cc1)C(=O)O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H25ClO3S/c24-20-12-6-16(7-13-20)15-28-22(23(26)27)14-21(25)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h6-13,17,22H,1-5,14-15H2,(H,26,27)
InChIKeyIPGMIUZSKCOUQC-UHFFFAOYSA-N
MW416.97 g/mol
LogP6.35
Rot. Bonds8

About (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid

(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid (PubChem CID 7021292) has the molecular formula C23H25ClO3S and a molecular weight of 416.97 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid
PubChem CID7021292
Molecular FormulaC23H25ClO3S
Molecular Weight416.97 g/mol
Exact Mass416.12
IUPAC Name(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid
SMILESO=C(CC(SCc1ccc(Cl)cc1)C(=O)O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H25ClO3S/c24-20-12-6-16(7-13-20)15-28-22(23(26)27)14-21(25)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h6-13,17,22H,1-5,14-15H2,(H,26,27)
InChIKeyIPGMIUZSKCOUQC-UHFFFAOYSA-N
XLogP6.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.97
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate
CID 7034999
4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 3884568
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7104142
2-bromo-1-(4-cyclohexylphenyl)ethanone
CID 2756899
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933
1-(4-cyclohexylphenyl)-2-methylsulfanylethanone
CID 71165542
1-(4-cyclohexylphenyl)octan-1-one
CID 63491113
2-(4-cycloheptylphenyl)acetic acid
CID 21484425
tris(4-cyclohexylphenyl)-phenacylphosphanium
CID 139734395
(2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoic acid
CID 683165
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-cyclohexylphenyl)ethanone
CID 7907072
(2S)-2-amino-3-(4-cyclopentylphenyl)propanoic acid
CID 68534657

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid (CID 7021292) is (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid is O=C(CC(SCc1ccc(Cl)cc1)C(=O)O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid?
The InChIKey is IPGMIUZSKCOUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO3S/c24-20-12-6-16(7-13-20)15-28-22(23(26)27)14-21(25)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h6-13,17,22H,1-5,14-15H2,(H,26,27).
What are the key properties of (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid?
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid has a molecular weight of 416.97 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 7021292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).