S-tert-butyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propanethioate

C14H18F2O3S — CID 10780819

IUPACS-tert-butyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propanethioate
SMILESCOc1ccc(C(O)C(F)(F)C(=O)SC(C)(C)C)cc1
InChIInChI=1S/C14H18F2O3S/c1-13(2,3)20-12(18)14(15,16)11(17)9-5-7-10(19-4)8-6-9/h5-8,11,17H,1-4H3
InChIKeyAYKUWLKWSPCHBS-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.42
Rot. Bonds4

About S-tert-butyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propanethioate

S-tert-butyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propanethioate (PubChem CID 10780819) has the molecular formula C14H18F2O3S and a molecular weight of 304.36 g/mol. Its IUPAC name is S-tert-butyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propanethioate.

Molecular Properties

Compound NameS-tert-butyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propanethioate
PubChem CID10780819
Molecular FormulaC14H18F2O3S
Molecular Weight304.36 g/mol
Exact Mass304.09
IUPAC NameS-tert-butyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propanethioate
SMILESCOc1ccc(C(O)C(F)(F)C(=O)SC(C)(C)C)cc1
InChIInChI=1S/C14H18F2O3S/c1-13(2,3)20-12(18)14(15,16)11(17)9-5-7-10(19-4)8-6-9/h5-8,11,17H,1-4H3
InChIKeyAYKUWLKWSPCHBS-UHFFFAOYSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-(4-methoxyphenyl)-2-methylpropan-1-ol
CID 12658876
methyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate
CID 177460702
2-(benzenesulfinyl)-2,2-difluoro-1-(4-methoxyphenyl)ethanol
CID 11638185
2,2-difluoro-1-(4-methoxyphenyl)-2-phenylsulfanylethanol
CID 11572951
2,2-difluoro-3-hydroxy-N,N,3-tris(6-methoxynaphthalen-2-yl)propanamide
CID 102373406
ethyl (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-methyl-2-methylsulfanylpropanoate
CID 12982679
2,2-difluoro-3-hydroxy-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 62397060
(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
CID 125476618
3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid
CID 11709619
[1,1-difluoro-2-hydroxy-2-(4-methoxyphenyl)ethyl] pyrrolidine-1-carbodithioate
CID 132565595
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708
1-hydroxy-1-(4-methoxyphenyl)propan-2-one
CID 10080999

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propanethioate?
The IUPAC name of S-tert-butyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propanethioate (CID 10780819) is S-tert-butyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propanethioate.
What is the SMILES notation for S-tert-butyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propanethioate?
The canonical SMILES for S-tert-butyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propanethioate is COc1ccc(C(O)C(F)(F)C(=O)SC(C)(C)C)cc1.
What is the InChIKey of S-tert-butyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propanethioate?
The InChIKey is AYKUWLKWSPCHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O3S/c1-13(2,3)20-12(18)14(15,16)11(17)9-5-7-10(19-4)8-6-9/h5-8,11,17H,1-4H3.
What are the key properties of S-tert-butyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propanethioate?
S-tert-butyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propanethioate has a molecular weight of 304.36 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propanethioate is sourced from PubChem (CID 10780819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).