4-(5-chloro-2-fluoro-3-pyridinyl)-1-oxothian-4-ol

C10H11ClFNO2S — CID 166125131

IUPAC4-(5-chloro-2-fluoro-3-pyridinyl)-1-oxothian-4-ol
SMILESO=S1CCC(O)(c2cc(Cl)cnc2F)CC1
InChIInChI=1S/C10H11ClFNO2S/c11-7-5-8(9(12)13-6-7)10(14)1-3-16(15)4-2-10/h5-6,14H,1-4H2
InChIKeyCYQXEARFZVJDMA-UHFFFAOYSA-N
MW263.72 g/mol
LogP1.60
Rot. Bonds1

About 4-(5-chloro-2-fluoro-3-pyridinyl)-1-oxothian-4-ol

4-(5-chloro-2-fluoro-3-pyridinyl)-1-oxothian-4-ol (PubChem CID 166125131) has the molecular formula C10H11ClFNO2S and a molecular weight of 263.72 g/mol. Its IUPAC name is 4-(5-chloro-2-fluoro-3-pyridinyl)-1-oxothian-4-ol.

Molecular Properties

Compound Name4-(5-chloro-2-fluoro-3-pyridinyl)-1-oxothian-4-ol
PubChem CID166125131
Molecular FormulaC10H11ClFNO2S
Molecular Weight263.72 g/mol
Exact Mass263.02
IUPAC Name4-(5-chloro-2-fluoro-3-pyridinyl)-1-oxothian-4-ol
SMILESO=S1CCC(O)(c2cc(Cl)cnc2F)CC1
InChIInChI=1S/C10H11ClFNO2S/c11-7-5-8(9(12)13-6-7)10(14)1-3-16(15)4-2-10/h5-6,14H,1-4H2
InChIKeyCYQXEARFZVJDMA-UHFFFAOYSA-N
XLogP1.60
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 51.60
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 4-(5-chloro-2-fluoro-3-pyridinyl)-1-oxothian-4-ol?
The IUPAC name of 4-(5-chloro-2-fluoro-3-pyridinyl)-1-oxothian-4-ol (CID 166125131) is 4-(5-chloro-2-fluoro-3-pyridinyl)-1-oxothian-4-ol.
What is the SMILES notation for 4-(5-chloro-2-fluoro-3-pyridinyl)-1-oxothian-4-ol?
The canonical SMILES for 4-(5-chloro-2-fluoro-3-pyridinyl)-1-oxothian-4-ol is O=S1CCC(O)(c2cc(Cl)cnc2F)CC1.
What is the InChIKey of 4-(5-chloro-2-fluoro-3-pyridinyl)-1-oxothian-4-ol?
The InChIKey is CYQXEARFZVJDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2S/c11-7-5-8(9(12)13-6-7)10(14)1-3-16(15)4-2-10/h5-6,14H,1-4H2.
What are the key properties of 4-(5-chloro-2-fluoro-3-pyridinyl)-1-oxothian-4-ol?
4-(5-chloro-2-fluoro-3-pyridinyl)-1-oxothian-4-ol has a molecular weight of 263.72 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-fluoro-3-pyridinyl)-1-oxothian-4-ol is sourced from PubChem (CID 166125131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).