5-methyl-3-(3,3,3-trifluoropropyl)thiolan-3-ol

C8H13F3OS — CID 79950400

IUPAC5-methyl-3-(3,3,3-trifluoropropyl)thiolan-3-ol
SMILESCC1CC(O)(CCC(F)(F)F)CS1
InChIInChI=1S/C8H13F3OS/c1-6-4-7(12,5-13-6)2-3-8(9,10)11/h6,12H,2-5H2,1H3
InChIKeyWLPWFFXDSIJHCO-UHFFFAOYSA-N
MW214.25 g/mol
LogP2.59
Rot. Bonds2

About 5-methyl-3-(3,3,3-trifluoropropyl)thiolan-3-ol

5-methyl-3-(3,3,3-trifluoropropyl)thiolan-3-ol (PubChem CID 79950400) has the molecular formula C8H13F3OS and a molecular weight of 214.25 g/mol. Its IUPAC name is 5-methyl-3-(3,3,3-trifluoropropyl)thiolan-3-ol.

Molecular Properties

Compound Name5-methyl-3-(3,3,3-trifluoropropyl)thiolan-3-ol
PubChem CID79950400
Molecular FormulaC8H13F3OS
Molecular Weight214.25 g/mol
Exact Mass214.06
IUPAC Name5-methyl-3-(3,3,3-trifluoropropyl)thiolan-3-ol
SMILESCC1CC(O)(CCC(F)(F)F)CS1
InChIInChI=1S/C8H13F3OS/c1-6-4-7(12,5-13-6)2-3-8(9,10)11/h6,12H,2-5H2,1H3
InChIKeyWLPWFFXDSIJHCO-UHFFFAOYSA-N
XLogP2.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3,3,3-trifluoropropyl)thiolan-3-ol?
The IUPAC name of 5-methyl-3-(3,3,3-trifluoropropyl)thiolan-3-ol (CID 79950400) is 5-methyl-3-(3,3,3-trifluoropropyl)thiolan-3-ol.
What is the SMILES notation for 5-methyl-3-(3,3,3-trifluoropropyl)thiolan-3-ol?
The canonical SMILES for 5-methyl-3-(3,3,3-trifluoropropyl)thiolan-3-ol is CC1CC(O)(CCC(F)(F)F)CS1.
What is the InChIKey of 5-methyl-3-(3,3,3-trifluoropropyl)thiolan-3-ol?
The InChIKey is WLPWFFXDSIJHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3OS/c1-6-4-7(12,5-13-6)2-3-8(9,10)11/h6,12H,2-5H2,1H3.
What are the key properties of 5-methyl-3-(3,3,3-trifluoropropyl)thiolan-3-ol?
5-methyl-3-(3,3,3-trifluoropropyl)thiolan-3-ol has a molecular weight of 214.25 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3,3,3-trifluoropropyl)thiolan-3-ol is sourced from PubChem (CID 79950400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).