(2S)-2-cyclopentylsulfanyl-2-[4-(trifluoromethoxy)phenyl]acetic acid

C14H15F3O3S — CID 124564880

IUPAC(2S)-2-cyclopentylsulfanyl-2-[4-(trifluoromethoxy)phenyl]acetic acid
SMILESO=C(O)[C@@H](SC1CCCC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H15F3O3S/c15-14(16,17)20-10-7-5-9(6-8-10)12(13(18)19)21-11-3-1-2-4-11/h5-8,11-12H,1-4H2,(H,18,19)/t12-/m0/s1
InChIKeyWVVAIAOOILGDCL-LBPRGKRZSA-N
MW320.33 g/mol
LogP4.39
Rot. Bonds5

About (2S)-2-cyclopentylsulfanyl-2-[4-(trifluoromethoxy)phenyl]acetic acid

(2S)-2-cyclopentylsulfanyl-2-[4-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 124564880) has the molecular formula C14H15F3O3S and a molecular weight of 320.33 g/mol. Its IUPAC name is (2S)-2-cyclopentylsulfanyl-2-[4-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclopentylsulfanyl-2-[4-(trifluoromethoxy)phenyl]acetic acid
PubChem CID124564880
Molecular FormulaC14H15F3O3S
Molecular Weight320.33 g/mol
Exact Mass320.07
IUPAC Name(2S)-2-cyclopentylsulfanyl-2-[4-(trifluoromethoxy)phenyl]acetic acid
SMILESO=C(O)[C@@H](SC1CCCC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H15F3O3S/c15-14(16,17)20-10-7-5-9(6-8-10)12(13(18)19)21-11-3-1-2-4-11/h5-8,11-12H,1-4H2,(H,18,19)/t12-/m0/s1
InChIKeyWVVAIAOOILGDCL-LBPRGKRZSA-N
XLogP4.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopentylsulfanyl-2-[4-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of (2S)-2-cyclopentylsulfanyl-2-[4-(trifluoromethoxy)phenyl]acetic acid (CID 124564880) is (2S)-2-cyclopentylsulfanyl-2-[4-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-cyclopentylsulfanyl-2-[4-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for (2S)-2-cyclopentylsulfanyl-2-[4-(trifluoromethoxy)phenyl]acetic acid is O=C(O)[C@@H](SC1CCCC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-2-cyclopentylsulfanyl-2-[4-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is WVVAIAOOILGDCL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15F3O3S/c15-14(16,17)20-10-7-5-9(6-8-10)12(13(18)19)21-11-3-1-2-4-11/h5-8,11-12H,1-4H2,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-cyclopentylsulfanyl-2-[4-(trifluoromethoxy)phenyl]acetic acid?
(2S)-2-cyclopentylsulfanyl-2-[4-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 320.33 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopentylsulfanyl-2-[4-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 124564880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).