4-(3,3,3-trifluoro-2-hydroxypropyl)thiolan-3-one

C7H9F3O2S — CID 83195951

IUPAC4-(3,3,3-trifluoro-2-hydroxypropyl)thiolan-3-one
SMILESO=C1CSCC1CC(O)C(F)(F)F
InChIInChI=1S/C7H9F3O2S/c8-7(9,10)6(12)1-4-2-13-3-5(4)11/h4,6,12H,1-3H2
InChIKeyNWWIMRBOZQCSAG-UHFFFAOYSA-N
MW214.21 g/mol
LogP1.23
Rot. Bonds2

About 4-(3,3,3-trifluoro-2-hydroxypropyl)thiolan-3-one

4-(3,3,3-trifluoro-2-hydroxypropyl)thiolan-3-one (PubChem CID 83195951) has the molecular formula C7H9F3O2S and a molecular weight of 214.21 g/mol. Its IUPAC name is 4-(3,3,3-trifluoro-2-hydroxypropyl)thiolan-3-one.

Molecular Properties

Compound Name4-(3,3,3-trifluoro-2-hydroxypropyl)thiolan-3-one
PubChem CID83195951
Molecular FormulaC7H9F3O2S
Molecular Weight214.21 g/mol
Exact Mass214.03
IUPAC Name4-(3,3,3-trifluoro-2-hydroxypropyl)thiolan-3-one
SMILESO=C1CSCC1CC(O)C(F)(F)F
InChIInChI=1S/C7H9F3O2S/c8-7(9,10)6(12)1-4-2-13-3-5(4)11/h4,6,12H,1-3H2
InChIKeyNWWIMRBOZQCSAG-UHFFFAOYSA-N
XLogP1.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoro-2-hydroxypropyl)thiolan-3-one?
The IUPAC name of 4-(3,3,3-trifluoro-2-hydroxypropyl)thiolan-3-one (CID 83195951) is 4-(3,3,3-trifluoro-2-hydroxypropyl)thiolan-3-one.
What is the SMILES notation for 4-(3,3,3-trifluoro-2-hydroxypropyl)thiolan-3-one?
The canonical SMILES for 4-(3,3,3-trifluoro-2-hydroxypropyl)thiolan-3-one is O=C1CSCC1CC(O)C(F)(F)F.
What is the InChIKey of 4-(3,3,3-trifluoro-2-hydroxypropyl)thiolan-3-one?
The InChIKey is NWWIMRBOZQCSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2S/c8-7(9,10)6(12)1-4-2-13-3-5(4)11/h4,6,12H,1-3H2.
What are the key properties of 4-(3,3,3-trifluoro-2-hydroxypropyl)thiolan-3-one?
4-(3,3,3-trifluoro-2-hydroxypropyl)thiolan-3-one has a molecular weight of 214.21 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoro-2-hydroxypropyl)thiolan-3-one is sourced from PubChem (CID 83195951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).