methyl (3R)-3-methyl-2-(4-methylphenyl)sulfanyl-5-oxo-2-phenylhexanoate

C21H24O3S — CID 134969218

IUPACmethyl (3R)-3-methyl-2-(4-methylphenyl)sulfanyl-5-oxo-2-phenylhexanoate
SMILESCOC(=O)C(Sc1ccc(C)cc1)(c1ccccc1)C(C)CC(C)=O
InChIInChI=1S/C21H24O3S/c1-15-10-12-19(13-11-15)25-21(20(23)24-4,16(2)14-17(3)22)18-8-6-5-7-9-18/h5-13,16H,14H2,1-4H3
InChIKeyWCKYAWBHCJDPNB-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.77
Rot. Bonds7

About methyl (3R)-3-methyl-2-(4-methylphenyl)sulfanyl-5-oxo-2-phenylhexanoate

methyl (3R)-3-methyl-2-(4-methylphenyl)sulfanyl-5-oxo-2-phenylhexanoate (PubChem CID 134969218) has the molecular formula C21H24O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is methyl (3R)-3-methyl-2-(4-methylphenyl)sulfanyl-5-oxo-2-phenylhexanoate.

Molecular Properties

Compound Namemethyl (3R)-3-methyl-2-(4-methylphenyl)sulfanyl-5-oxo-2-phenylhexanoate
PubChem CID134969218
Molecular FormulaC21H24O3S
Molecular Weight356.49 g/mol
Exact Mass356.14
IUPAC Namemethyl (3R)-3-methyl-2-(4-methylphenyl)sulfanyl-5-oxo-2-phenylhexanoate
SMILESCOC(=O)C(Sc1ccc(C)cc1)(c1ccccc1)C(C)CC(C)=O
InChIInChI=1S/C21H24O3S/c1-15-10-12-19(13-11-15)25-21(20(23)24-4,16(2)14-17(3)22)18-8-6-5-7-9-18/h5-13,16H,14H2,1-4H3
InChIKeyWCKYAWBHCJDPNB-UHFFFAOYSA-N
XLogP4.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzeneacetic acid, alpha-methyl-2-(phenylthio)-
CID 3041924
{5-Fluoro-2-[(4-isopropylphenyl)sulfanyl]phenyl}acetic acid
CID 826460
Benzeneacetic acid, alpha-methyl-4-((1-methylethyl)thio)-
CID 3075986
2-Phenyl-2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid
CID 22681959
2-(8-Methylbenzo[b][1]benzothiepin-3-yl)propanoic acid
CID 12789590
Sodium 2-[2-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
CID 56672143
Sodium 2-[3-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
CID 56682184
I(2)-Methyl-I-oxo-4-(phenylthio)benzenepentanoic acid
CID 90655689
3-Methyl-5-(4-phenylsulfanylphenyl)pentanoic acid
CID 90655693
2-(3-(Carboxymethyl)-4-(phenylthio)phenyl)propanoic acid
CID 9883399
Methyl phenyl(phenylsulfanyl)acetate
CID 12328276
Methyl 4-oxo-3-(phenylthio)cyclohexanecarboxylate
CID 364920

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-methyl-2-(4-methylphenyl)sulfanyl-5-oxo-2-phenylhexanoate?
The IUPAC name of methyl (3R)-3-methyl-2-(4-methylphenyl)sulfanyl-5-oxo-2-phenylhexanoate (CID 134969218) is methyl (3R)-3-methyl-2-(4-methylphenyl)sulfanyl-5-oxo-2-phenylhexanoate.
What is the SMILES notation for methyl (3R)-3-methyl-2-(4-methylphenyl)sulfanyl-5-oxo-2-phenylhexanoate?
The canonical SMILES for methyl (3R)-3-methyl-2-(4-methylphenyl)sulfanyl-5-oxo-2-phenylhexanoate is COC(=O)C(Sc1ccc(C)cc1)(c1ccccc1)C(C)CC(C)=O.
What is the InChIKey of methyl (3R)-3-methyl-2-(4-methylphenyl)sulfanyl-5-oxo-2-phenylhexanoate?
The InChIKey is WCKYAWBHCJDPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3S/c1-15-10-12-19(13-11-15)25-21(20(23)24-4,16(2)14-17(3)22)18-8-6-5-7-9-18/h5-13,16H,14H2,1-4H3.
What are the key properties of methyl (3R)-3-methyl-2-(4-methylphenyl)sulfanyl-5-oxo-2-phenylhexanoate?
methyl (3R)-3-methyl-2-(4-methylphenyl)sulfanyl-5-oxo-2-phenylhexanoate has a molecular weight of 356.49 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-methyl-2-(4-methylphenyl)sulfanyl-5-oxo-2-phenylhexanoate is sourced from PubChem (CID 134969218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).