[(2S)-4-phenylsulfanylbutan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C20H21F3O3S — CID 10092269

IUPAC[(2S)-4-phenylsulfanylbutan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H](C)CCSc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H21F3O3S/c1-15(13-14-27-17-11-7-4-8-12-17)26-18(24)19(25-2,20(21,22)23)16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3/t15-,19+/m0/s1
InChIKeyUSGSTFZDLNZOPL-HNAYVOBHSA-N
MW398.45 g/mol
LogP5.20
Rot. Bonds8

About [(2S)-4-phenylsulfanylbutan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S)-4-phenylsulfanylbutan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10092269) has the molecular formula C20H21F3O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is [(2S)-4-phenylsulfanylbutan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-4-phenylsulfanylbutan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10092269
Molecular FormulaC20H21F3O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name[(2S)-4-phenylsulfanylbutan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H](C)CCSc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H21F3O3S/c1-15(13-14-27-17-11-7-4-8-12-17)26-18(24)19(25-2,20(21,22)23)16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3/t15-,19+/m0/s1
InChIKeyUSGSTFZDLNZOPL-HNAYVOBHSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-4-phenylsulfanylbutan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(+)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic Anhydride
CID 14984591
2-Methoxy-2-{4-[(trifluoromethyl)sulfanyl]phenyl}acetic acid
CID 83224414
[(4S,5R)-1,1-dioxo-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydithian-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10908250
benzyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23659545
Ethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate
CID 102575334
5-[Difluoro(phenylsulfanyl)methyl]-5-phenyloxolan-2-one
CID 102575341
[(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 139191000
(r)-Hexan-2-yl (r)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 153696548
(5R)-5-phenyl-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolan-2-one
CID 155935564
[(1S)-1-phenylbut-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162393486
[(1S)-1-phenylbut-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162393499
Methyl 2-phenyl-2-phenylmethoxy-2-(trifluoromethylsulfanyl)acetate
CID 162415242

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-phenylsulfanylbutan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S)-4-phenylsulfanylbutan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10092269) is [(2S)-4-phenylsulfanylbutan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S)-4-phenylsulfanylbutan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S)-4-phenylsulfanylbutan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@@H](C)CCSc1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S)-4-phenylsulfanylbutan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is USGSTFZDLNZOPL-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H21F3O3S/c1-15(13-14-27-17-11-7-4-8-12-17)26-18(24)19(25-2,20(21,22)23)16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of [(2S)-4-phenylsulfanylbutan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S)-4-phenylsulfanylbutan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 398.45 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-phenylsulfanylbutan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10092269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).