trans-(2S,3R)-3-ethoxy-2-methyl-2-phenylsulfanylcyclobutan-1-one

C13H16O2S — CID 134919729

IUPACtrans-(2S,3R)-3-ethoxy-2-methyl-2-phenylsulfanylcyclobutan-1-one
SMILESCCO[C@@H]1CC(=O)[C@@]1(C)Sc1ccccc1
InChIInChI=1S/C13H16O2S/c1-3-15-12-9-11(14)13(12,2)16-10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3/t12-,13-/m1/s1
InChIKeyIZYBEUZASZWEOA-CHWSQXEVSA-N
MW236.34 g/mol
LogP2.92
Rot. Bonds4

About trans-(2S,3R)-3-ethoxy-2-methyl-2-phenylsulfanylcyclobutan-1-one

trans-(2S,3R)-3-ethoxy-2-methyl-2-phenylsulfanylcyclobutan-1-one (PubChem CID 134919729) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is trans-(2S,3R)-3-ethoxy-2-methyl-2-phenylsulfanylcyclobutan-1-one.

Molecular Properties

Compound Nametrans-(2S,3R)-3-ethoxy-2-methyl-2-phenylsulfanylcyclobutan-1-one
PubChem CID134919729
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Nametrans-(2S,3R)-3-ethoxy-2-methyl-2-phenylsulfanylcyclobutan-1-one
SMILESCCO[C@@H]1CC(=O)[C@@]1(C)Sc1ccccc1
InChIInChI=1S/C13H16O2S/c1-3-15-12-9-11(14)13(12,2)16-10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3/t12-,13-/m1/s1
InChIKeyIZYBEUZASZWEOA-CHWSQXEVSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Diethyl ethyl(phenylthio)malonate
CID 3016383
6-(3-Fluorophenyl)sulfanyl-4-methoxyhexan-2-one
CID 23531604
6-(4-Fluorophenyl)sulfanyl-4-methoxyhexan-2-one
CID 23531607
5-(4-Fluorophenyl)sulfanyl-4-methoxypentan-2-one
CID 23572361
Ethyl 3-oxo-5-phenylsulfanylpentanoate
CID 11379762
S-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 12583875
Methyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate
CID 12586518
2-Methyl-2-phenylsulfanylcyclobutan-1-one
CID 12716173
S-phenyl (2R,3S)-3-hydroxy-2-methylhexanethioate
CID 15091694
Tert-butyl 3-methyl-3-phenylsulfanylcyclobutane-1-carboxylate
CID 15723330
4-Hydroxy-4-[(1-phenylthio)cyclobutyl]-2-butanone
CID 16039107
S-phenyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 71355001

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3R)-3-ethoxy-2-methyl-2-phenylsulfanylcyclobutan-1-one?
The IUPAC name of trans-(2S,3R)-3-ethoxy-2-methyl-2-phenylsulfanylcyclobutan-1-one (CID 134919729) is trans-(2S,3R)-3-ethoxy-2-methyl-2-phenylsulfanylcyclobutan-1-one.
What is the SMILES notation for trans-(2S,3R)-3-ethoxy-2-methyl-2-phenylsulfanylcyclobutan-1-one?
The canonical SMILES for trans-(2S,3R)-3-ethoxy-2-methyl-2-phenylsulfanylcyclobutan-1-one is CCO[C@@H]1CC(=O)[C@@]1(C)Sc1ccccc1.
What is the InChIKey of trans-(2S,3R)-3-ethoxy-2-methyl-2-phenylsulfanylcyclobutan-1-one?
The InChIKey is IZYBEUZASZWEOA-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H16O2S/c1-3-15-12-9-11(14)13(12,2)16-10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of trans-(2S,3R)-3-ethoxy-2-methyl-2-phenylsulfanylcyclobutan-1-one?
trans-(2S,3R)-3-ethoxy-2-methyl-2-phenylsulfanylcyclobutan-1-one has a molecular weight of 236.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3R)-3-ethoxy-2-methyl-2-phenylsulfanylcyclobutan-1-one is sourced from PubChem (CID 134919729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).