ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate

C18H26F2O3S — CID 161434972

IUPACethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate
SMILESCCOC(=O)[C@@](C)(F)[C@](C)(C[S@](=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C18H26F2O3S/c1-7-23-15(21)18(6,20)17(5,12-24(22)16(2,3)4)13-10-8-9-11-14(13)19/h8-11H,7,12H2,1-6H3/t17-,18-,24+/m1/s1
InChIKeySZSNFHRILNAQOP-GGUMNFRJSA-N
MW360.47 g/mol
LogP3.92
Rot. Bonds6

About ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate

ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate (PubChem CID 161434972) has the molecular formula C18H26F2O3S and a molecular weight of 360.47 g/mol. Its IUPAC name is ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate
PubChem CID161434972
Molecular FormulaC18H26F2O3S
Molecular Weight360.47 g/mol
Exact Mass360.16
IUPAC Nameethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate
SMILESCCOC(=O)[C@@](C)(F)[C@](C)(C[S@](=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C18H26F2O3S/c1-7-23-15(21)18(6,20)17(5,12-24(22)16(2,3)4)13-10-8-9-11-14(13)19/h8-11H,7,12H2,1-6H3/t17-,18-,24+/m1/s1
InChIKeySZSNFHRILNAQOP-GGUMNFRJSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate
CID 147482868
ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate
CID 70815680
(3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol
CID 147537603
ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate
CID 160807883
diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate
CID 114982602
ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-5,5-dimethylhexanoate
CID 106490514
2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid
CID 103974974
ethyl 2-(2-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002272
ethyl 2-(2-fluorophenyl)-2-(prop-2-enylamino)propanoate
CID 55063479
ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate
CID 70815424
2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid
CID 103974975
ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate
CID 106490548

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate?
The IUPAC name of ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate (CID 161434972) is ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate.
What is the SMILES notation for ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate?
The canonical SMILES for ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate is CCOC(=O)[C@@](C)(F)[C@](C)(C[S@](=O)C(C)(C)C)c1ccccc1F.
What is the InChIKey of ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate?
The InChIKey is SZSNFHRILNAQOP-GGUMNFRJSA-N. The full InChI is InChI=1S/C18H26F2O3S/c1-7-23-15(21)18(6,20)17(5,12-24(22)16(2,3)4)13-10-8-9-11-14(13)19/h8-11H,7,12H2,1-6H3/t17-,18-,24+/m1/s1.
What are the key properties of ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate?
ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate has a molecular weight of 360.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate is sourced from PubChem (CID 161434972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).