thiolan-3-yl 3,5-bis(trifluoromethyl)benzoate

C13H10F6O2S — CID 2805792

IUPACthiolan-3-yl 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(OC1CCSC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H10F6O2S/c14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)11(20)21-10-1-2-22-6-10/h3-5,10H,1-2,6H2
InChIKeyLAZVDVUUUPPLPG-UHFFFAOYSA-N
MW344.28 g/mol
LogP4.39
Rot. Bonds2

About thiolan-3-yl 3,5-bis(trifluoromethyl)benzoate

thiolan-3-yl 3,5-bis(trifluoromethyl)benzoate (PubChem CID 2805792) has the molecular formula C13H10F6O2S and a molecular weight of 344.28 g/mol. Its IUPAC name is thiolan-3-yl 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Namethiolan-3-yl 3,5-bis(trifluoromethyl)benzoate
PubChem CID2805792
Molecular FormulaC13H10F6O2S
Molecular Weight344.28 g/mol
Exact Mass344.03
IUPAC Namethiolan-3-yl 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(OC1CCSC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H10F6O2S/c14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)11(20)21-10-1-2-22-6-10/h3-5,10H,1-2,6H2
InChIKeyLAZVDVUUUPPLPG-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of thiolan-3-yl 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of thiolan-3-yl 3,5-bis(trifluoromethyl)benzoate (CID 2805792) is thiolan-3-yl 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for thiolan-3-yl 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for thiolan-3-yl 3,5-bis(trifluoromethyl)benzoate is O=C(OC1CCSC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of thiolan-3-yl 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is LAZVDVUUUPPLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6O2S/c14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)11(20)21-10-1-2-22-6-10/h3-5,10H,1-2,6H2.
What are the key properties of thiolan-3-yl 3,5-bis(trifluoromethyl)benzoate?
thiolan-3-yl 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 344.28 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiolan-3-yl 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 2805792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).