S-(3,3,3-trifluoro-2-hydroxypropyl) ethanethioate

C5H7F3O2S — CID 126847710

IUPACS-(3,3,3-trifluoro-2-hydroxypropyl) ethanethioate
SMILESCC(=O)SCC(O)C(F)(F)F
InChIInChI=1S/C5H7F3O2S/c1-3(9)11-2-4(10)5(6,7)8/h4,10H,2H2,1H3
InChIKeySPHZHMTWWMTKGB-UHFFFAOYSA-N
MW188.17 g/mol
LogP1.19
Rot. Bonds2

About S-(3,3,3-trifluoro-2-hydroxypropyl) ethanethioate

S-(3,3,3-trifluoro-2-hydroxypropyl) ethanethioate (PubChem CID 126847710) has the molecular formula C5H7F3O2S and a molecular weight of 188.17 g/mol. Its IUPAC name is S-(3,3,3-trifluoro-2-hydroxypropyl) ethanethioate.

Molecular Properties

Compound NameS-(3,3,3-trifluoro-2-hydroxypropyl) ethanethioate
PubChem CID126847710
Molecular FormulaC5H7F3O2S
Molecular Weight188.17 g/mol
Exact Mass188.01
IUPAC NameS-(3,3,3-trifluoro-2-hydroxypropyl) ethanethioate
SMILESCC(=O)SCC(O)C(F)(F)F
InChIInChI=1S/C5H7F3O2S/c1-3(9)11-2-4(10)5(6,7)8/h4,10H,2H2,1H3
InChIKeySPHZHMTWWMTKGB-UHFFFAOYSA-N
XLogP1.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 51.19
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

1,1,1-Trifluoro-3-[(2-hydroxyethyl)sulfanyl]propan-2-one
CID 53439243
3-(Ethylsulfanyl)-1,1,1-trifluoropropan-2-ol
CID 63899818
1,1,1-Trifluoro-3-(propan-2-ylsulfanyl)propan-2-ol
CID 63900221
1,1,1-Trifluoro-3-(methylsulfanyl)propan-2-ol
CID 63900436
1,1,1-Trifluoro-3-(2-hydroxypropylsulfanylmethylsulfanyl)propan-2-one
CID 89408749
1-(2,2,2-Trifluoroethylsulfanyl)butan-2-ol
CID 141130362
4-(3,3,3-Trifluoropropylsulfanyl)butan-2-ol
CID 163448447
1,1,1-Trifluoro-3-(2-methoxyethylsulfanyl)propan-2-ol
CID 63899410
3-Butylsulfanyl-1,1,1-trifluoropropan-2-ol
CID 63899412
1,1,1-Trifluoro-3-[(2-hydroxyethyl)sulfanyl]propan-2-ol
CID 63899414
3-(Tert-butylsulfanyl)-1,1,1-trifluoropropan-2-ol
CID 63899614
1,1,1-Trifluoro-3-propylsulfanylpropan-2-ol
CID 63899615

Frequently Asked Questions

What is the IUPAC name of S-(3,3,3-trifluoro-2-hydroxypropyl) ethanethioate?
The IUPAC name of S-(3,3,3-trifluoro-2-hydroxypropyl) ethanethioate (CID 126847710) is S-(3,3,3-trifluoro-2-hydroxypropyl) ethanethioate.
What is the SMILES notation for S-(3,3,3-trifluoro-2-hydroxypropyl) ethanethioate?
The canonical SMILES for S-(3,3,3-trifluoro-2-hydroxypropyl) ethanethioate is CC(=O)SCC(O)C(F)(F)F.
What is the InChIKey of S-(3,3,3-trifluoro-2-hydroxypropyl) ethanethioate?
The InChIKey is SPHZHMTWWMTKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O2S/c1-3(9)11-2-4(10)5(6,7)8/h4,10H,2H2,1H3.
What are the key properties of S-(3,3,3-trifluoro-2-hydroxypropyl) ethanethioate?
S-(3,3,3-trifluoro-2-hydroxypropyl) ethanethioate has a molecular weight of 188.17 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,3,3-trifluoro-2-hydroxypropyl) ethanethioate is sourced from PubChem (CID 126847710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).