3-O-tert-butyl 1-O-methyl (2S)-2-fluoro-2-phenylsulfanylpropanedioate

C14H17FO4S — CID 25265209

IUPAC3-O-tert-butyl 1-O-methyl (2S)-2-fluoro-2-phenylsulfanylpropanedioate
SMILESCOC(=O)[C@](F)(Sc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H17FO4S/c1-13(2,3)19-12(17)14(15,11(16)18-4)20-10-8-6-5-7-9-10/h5-9H,1-4H3/t14-/m0/s1
InChIKeyLQWSLCCJHPHGJD-AWEZNQCLSA-N
MW300.35 g/mol
LogP2.96
Rot. Bonds4

About 3-O-tert-butyl 1-O-methyl (2S)-2-fluoro-2-phenylsulfanylpropanedioate

3-O-tert-butyl 1-O-methyl (2S)-2-fluoro-2-phenylsulfanylpropanedioate (PubChem CID 25265209) has the molecular formula C14H17FO4S and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl (2S)-2-fluoro-2-phenylsulfanylpropanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl (2S)-2-fluoro-2-phenylsulfanylpropanedioate
PubChem CID25265209
Molecular FormulaC14H17FO4S
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name3-O-tert-butyl 1-O-methyl (2S)-2-fluoro-2-phenylsulfanylpropanedioate
SMILESCOC(=O)[C@](F)(Sc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H17FO4S/c1-13(2,3)19-12(17)14(15,11(16)18-4)20-10-8-6-5-7-9-10/h5-9H,1-4H3/t14-/m0/s1
InChIKeyLQWSLCCJHPHGJD-AWEZNQCLSA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-tert-butyl 1-O-methyl (2S)-2-fluoro-2-phenylsulfanylpropanedioate 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

Ethyl 4-(4-fluorophenyl)sulfanyl-3-oxo-butanoate
CID 49776860
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester
CID 546353
Dimethyl 2-phenylsulfanylpropanedioate
CID 10868400
Ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
CID 10355041
trans-tert-butyl (1S,2R)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate
CID 101902642
Ethyl 4,4-difluoro-3-oxo-4-phenylsulfanylbutanoate
CID 129880378
Tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
CID 134832635
Ethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate
CID 135057674
cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate
CID 135061261
Tert-butyl 3-phenylsulfanylpropanoate
CID 12030892

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl (2S)-2-fluoro-2-phenylsulfanylpropanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl (2S)-2-fluoro-2-phenylsulfanylpropanedioate (CID 25265209) is 3-O-tert-butyl 1-O-methyl (2S)-2-fluoro-2-phenylsulfanylpropanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl (2S)-2-fluoro-2-phenylsulfanylpropanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl (2S)-2-fluoro-2-phenylsulfanylpropanedioate is COC(=O)[C@](F)(Sc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl (2S)-2-fluoro-2-phenylsulfanylpropanedioate?
The InChIKey is LQWSLCCJHPHGJD-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17FO4S/c1-13(2,3)19-12(17)14(15,11(16)18-4)20-10-8-6-5-7-9-10/h5-9H,1-4H3/t14-/m0/s1.
What are the key properties of 3-O-tert-butyl 1-O-methyl (2S)-2-fluoro-2-phenylsulfanylpropanedioate?
3-O-tert-butyl 1-O-methyl (2S)-2-fluoro-2-phenylsulfanylpropanedioate has a molecular weight of 300.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl (2S)-2-fluoro-2-phenylsulfanylpropanedioate is sourced from PubChem (CID 25265209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).