ethyl 2-methyl-4-phenyl-2-phenylsulfanylbutanoate

C19H22O2S — CID 56977874

IUPACethyl 2-methyl-4-phenyl-2-phenylsulfanylbutanoate
SMILESCCOC(=O)C(C)(CCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H22O2S/c1-3-21-18(20)19(2,22-17-12-8-5-9-13-17)15-14-16-10-6-4-7-11-16/h4-13H,3,14-15H2,1-2H3
InChIKeyRZOYOULCHQFTKB-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.73
Rot. Bonds7

About ethyl 2-methyl-4-phenyl-2-phenylsulfanylbutanoate

ethyl 2-methyl-4-phenyl-2-phenylsulfanylbutanoate (PubChem CID 56977874) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is ethyl 2-methyl-4-phenyl-2-phenylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-phenyl-2-phenylsulfanylbutanoate
PubChem CID56977874
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Nameethyl 2-methyl-4-phenyl-2-phenylsulfanylbutanoate
SMILESCCOC(=O)C(C)(CCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H22O2S/c1-3-21-18(20)19(2,22-17-12-8-5-9-13-17)15-14-16-10-6-4-7-11-16/h4-13H,3,14-15H2,1-2H3
InChIKeyRZOYOULCHQFTKB-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzenepropanoic acid, 3-phenylpropyl ester
CID 108879
Mls003107273
CID 320212
3-Phenyl-3-(phenylsulfanyl)propanoic acid
CID 224379
3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
6-(4-Benzylphenyl)sulfanylhexanoic acid
CID 15667433
6-[4-(3-Phenylpropyl)phenyl]sulfanylhexanoic acid
CID 15667434
Ethyl 2-benzyl-1,3-dithiane-2-carboxylate
CID 303709
Ethyl (4-(methylthio)phenyl)acetate
CID 10512649
6-(4-Methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate
CID 11197601
2(3H)-Furanone, dihydro-4-phenyl-3-(((phenylmethyl)thio)methyl)-
CID 3062475
Ethyl 2-phenyl-2-((phenylcarbonothioyl)thio)acetate
CID 58159341
Tetramic acid, 76
CID 91899484

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-phenyl-2-phenylsulfanylbutanoate?
The IUPAC name of ethyl 2-methyl-4-phenyl-2-phenylsulfanylbutanoate (CID 56977874) is ethyl 2-methyl-4-phenyl-2-phenylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-methyl-4-phenyl-2-phenylsulfanylbutanoate?
The canonical SMILES for ethyl 2-methyl-4-phenyl-2-phenylsulfanylbutanoate is CCOC(=O)C(C)(CCc1ccccc1)Sc1ccccc1.
What is the InChIKey of ethyl 2-methyl-4-phenyl-2-phenylsulfanylbutanoate?
The InChIKey is RZOYOULCHQFTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c1-3-21-18(20)19(2,22-17-12-8-5-9-13-17)15-14-16-10-6-4-7-11-16/h4-13H,3,14-15H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-phenyl-2-phenylsulfanylbutanoate?
ethyl 2-methyl-4-phenyl-2-phenylsulfanylbutanoate has a molecular weight of 314.45 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-phenyl-2-phenylsulfanylbutanoate is sourced from PubChem (CID 56977874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).