2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

C8H5ClF3NO2S — CID 50998861

IUPAC2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C8H5ClF3NO2S/c9-5-1-4(8(10,11)12)2-6(13-5)16-3-7(14)15/h1-2H,3H2,(H,14,15)
InChIKeyPQZNOFRSZMJZHD-UHFFFAOYSA-N
MW271.65 g/mol
LogP2.93
Rot. Bonds3

About 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 50998861) has the molecular formula C8H5ClF3NO2S and a molecular weight of 271.65 g/mol. Its IUPAC name is 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
PubChem CID50998861
Molecular FormulaC8H5ClF3NO2S
Molecular Weight271.65 g/mol
Exact Mass270.97
IUPAC Name2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C8H5ClF3NO2S/c9-5-1-4(8(10,11)12)2-6(13-5)16-3-7(14)15/h1-2H,3H2,(H,14,15)
InChIKeyPQZNOFRSZMJZHD-UHFFFAOYSA-N
XLogP2.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.65
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (CID 50998861) is 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is O=C(O)CSc1cc(C(F)(F)F)cc(Cl)n1.
What is the InChIKey of 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is PQZNOFRSZMJZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO2S/c9-5-1-4(8(10,11)12)2-6(13-5)16-3-7(14)15/h1-2H,3H2,(H,14,15).
What are the key properties of 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 271.65 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 50998861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).