S-methyl (2S,3S)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanethioate

C12H13F3O2S — CID 10265545

IUPACS-methyl (2S,3S)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanethioate
SMILESCSC(=O)[C@@H](C)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2S/c1-7(11(17)18-2)10(16)8-3-5-9(6-4-8)12(13,14)15/h3-7,10,16H,1-2H3/t7-,10-/m0/s1
InChIKeyVCHGDHKUJAUZDX-XVKPBYJWSA-N
MW278.30 g/mol
LogP3.26
Rot. Bonds3

About S-methyl (2S,3S)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanethioate

S-methyl (2S,3S)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanethioate (PubChem CID 10265545) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is S-methyl (2S,3S)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanethioate.

Molecular Properties

Compound NameS-methyl (2S,3S)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanethioate
PubChem CID10265545
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC NameS-methyl (2S,3S)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanethioate
SMILESCSC(=O)[C@@H](C)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2S/c1-7(11(17)18-2)10(16)8-3-5-9(6-4-8)12(13,14)15/h3-7,10,16H,1-2H3/t7-,10-/m0/s1
InChIKeyVCHGDHKUJAUZDX-XVKPBYJWSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one
CID 177451871
(1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol
CID 102071267
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethanol
CID 79016422
N-[(1R,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide
CID 135065542
1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene
CID 154659580
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
(1S,2R)-1-amino-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 129373286
2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl chloride
CID 57421218
2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
(2S)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685798
2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 51108589
(4R)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 11593826

Frequently Asked Questions

What is the IUPAC name of S-methyl (2S,3S)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanethioate?
The IUPAC name of S-methyl (2S,3S)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanethioate (CID 10265545) is S-methyl (2S,3S)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanethioate.
What is the SMILES notation for S-methyl (2S,3S)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanethioate?
The canonical SMILES for S-methyl (2S,3S)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanethioate is CSC(=O)[C@@H](C)[C@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of S-methyl (2S,3S)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanethioate?
The InChIKey is VCHGDHKUJAUZDX-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-7(11(17)18-2)10(16)8-3-5-9(6-4-8)12(13,14)15/h3-7,10,16H,1-2H3/t7-,10-/m0/s1.
What are the key properties of S-methyl (2S,3S)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanethioate?
S-methyl (2S,3S)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanethioate has a molecular weight of 278.30 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2S,3S)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanethioate is sourced from PubChem (CID 10265545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).