2-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

C14H10F3NO2S — CID 43094741

IUPAC2-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESO=C(O)C(Sc1ccc(C(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)10-6-7-11(18-8-10)21-12(13(19)20)9-4-2-1-3-5-9/h1-8,12H,(H,19,20)
InChIKeyRMGJSEPQYOJNJR-UHFFFAOYSA-N
MW313.30 g/mol
LogP4.02
Rot. Bonds4

About 2-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

2-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 43094741) has the molecular formula C14H10F3NO2S and a molecular weight of 313.30 g/mol. Its IUPAC name is 2-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
PubChem CID43094741
Molecular FormulaC14H10F3NO2S
Molecular Weight313.30 g/mol
Exact Mass313.04
IUPAC Name2-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESO=C(O)C(Sc1ccc(C(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)10-6-7-11(18-8-10)21-12(13(19)20)9-4-2-1-3-5-9/h1-8,12H,(H,19,20)
InChIKeyRMGJSEPQYOJNJR-UHFFFAOYSA-N
XLogP4.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one
CID 43426391
3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
CID 55180135
N-(2-phenylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 17440632
2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 79629137
N-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 47145329
N-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 55368281
N-ethyl-N-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 78796903
2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
CID 64711456
1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 43802341
(2R)-N-cyclopropyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 95900158
S-[5-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenecarbothioate
CID 2744390
2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 65253161

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (CID 43094741) is 2-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is O=C(O)C(Sc1ccc(C(F)(F)F)cn1)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is RMGJSEPQYOJNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2S/c15-14(16,17)10-6-7-11(18-8-10)21-12(13(19)20)9-4-2-1-3-5-9/h1-8,12H,(H,19,20).
What are the key properties of 2-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
2-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 313.30 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 43094741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).