S-tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanethioate

C12H20F2O4S — CID 134990555

IUPACS-tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanethioate
SMILESCC1(C)OC[C@H](C(O)C(F)(F)C(=O)SC(C)(C)C)O1
InChIInChI=1S/C12H20F2O4S/c1-10(2,3)19-9(16)12(13,14)8(15)7-6-17-11(4,5)18-7/h7-8,15H,6H2,1-5H3/t7-,8?/m1/s1
InChIKeySFJPYAUFBBFZCS-GVHYBUMESA-N
MW298.35 g/mol
LogP2.19
Rot. Bonds3

About S-tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanethioate

S-tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanethioate (PubChem CID 134990555) has the molecular formula C12H20F2O4S and a molecular weight of 298.35 g/mol. Its IUPAC name is S-tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanethioate.

Molecular Properties

Compound NameS-tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanethioate
PubChem CID134990555
Molecular FormulaC12H20F2O4S
Molecular Weight298.35 g/mol
Exact Mass298.11
IUPAC NameS-tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanethioate
SMILESCC1(C)OC[C@H](C(O)C(F)(F)C(=O)SC(C)(C)C)O1
InChIInChI=1S/C12H20F2O4S/c1-10(2,3)19-9(16)12(13,14)8(15)7-6-17-11(4,5)18-7/h7-8,15H,6H2,1-5H3/t7-,8?/m1/s1
InChIKeySFJPYAUFBBFZCS-GVHYBUMESA-N
XLogP2.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid
CID 70971511
sodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 142696883
ethyl (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 13477298
2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid
CID 175078711
(1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 59052003
(2,2-dimethyl-1,3-dioxolan-4-yl)-(2,2,2-trifluoroethoxy)methanol
CID 173017765
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate
CID 162368058
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetamide
CID 13388534
potassium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 165430844
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
CID 129075073

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanethioate?
The IUPAC name of S-tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanethioate (CID 134990555) is S-tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanethioate.
What is the SMILES notation for S-tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanethioate?
The canonical SMILES for S-tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanethioate is CC1(C)OC[C@H](C(O)C(F)(F)C(=O)SC(C)(C)C)O1.
What is the InChIKey of S-tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanethioate?
The InChIKey is SFJPYAUFBBFZCS-GVHYBUMESA-N. The full InChI is InChI=1S/C12H20F2O4S/c1-10(2,3)19-9(16)12(13,14)8(15)7-6-17-11(4,5)18-7/h7-8,15H,6H2,1-5H3/t7-,8?/m1/s1.
What are the key properties of S-tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanethioate?
S-tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanethioate has a molecular weight of 298.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanethioate is sourced from PubChem (CID 134990555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).