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

C11H13ClFNO2S — CID 166125007

IUPAC4-(5-chloro-2-fluoro-3-pyridinyl)-3-methyl-1-oxothian-4-ol
SMILESCC1CS(=O)CCC1(O)c1cc(Cl)cnc1F
InChIInChI=1S/C11H13ClFNO2S/c1-7-6-17(16)3-2-11(7,15)9-4-8(12)5-14-10(9)13/h4-5,7,15H,2-3,6H2,1H3
InChIKeyFSSCKQICIDQGAW-UHFFFAOYSA-N
MW277.75 g/mol
LogP1.85
Rot. Bonds1

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

4-(5-chloro-2-fluoro-3-pyridinyl)-3-methyl-1-oxothian-4-ol (PubChem CID 166125007) has the molecular formula C11H13ClFNO2S and a molecular weight of 277.75 g/mol. Its IUPAC name is 4-(5-chloro-2-fluoro-3-pyridinyl)-3-methyl-1-oxothian-4-ol.

Molecular Properties

Compound Name4-(5-chloro-2-fluoro-3-pyridinyl)-3-methyl-1-oxothian-4-ol
PubChem CID166125007
Molecular FormulaC11H13ClFNO2S
Molecular Weight277.75 g/mol
Exact Mass277.03
IUPAC Name4-(5-chloro-2-fluoro-3-pyridinyl)-3-methyl-1-oxothian-4-ol
SMILESCC1CS(=O)CCC1(O)c1cc(Cl)cnc1F
InChIInChI=1S/C11H13ClFNO2S/c1-7-6-17(16)3-2-11(7,15)9-4-8(12)5-14-10(9)13/h4-5,7,15H,2-3,6H2,1H3
InChIKeyFSSCKQICIDQGAW-UHFFFAOYSA-N
XLogP1.85
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 51.85
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)-3-methyl-1-oxothian-4-ol?
The IUPAC name of 4-(5-chloro-2-fluoro-3-pyridinyl)-3-methyl-1-oxothian-4-ol (CID 166125007) is 4-(5-chloro-2-fluoro-3-pyridinyl)-3-methyl-1-oxothian-4-ol.
What is the SMILES notation for 4-(5-chloro-2-fluoro-3-pyridinyl)-3-methyl-1-oxothian-4-ol?
The canonical SMILES for 4-(5-chloro-2-fluoro-3-pyridinyl)-3-methyl-1-oxothian-4-ol is CC1CS(=O)CCC1(O)c1cc(Cl)cnc1F.
What is the InChIKey of 4-(5-chloro-2-fluoro-3-pyridinyl)-3-methyl-1-oxothian-4-ol?
The InChIKey is FSSCKQICIDQGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2S/c1-7-6-17(16)3-2-11(7,15)9-4-8(12)5-14-10(9)13/h4-5,7,15H,2-3,6H2,1H3.
What are the key properties of 4-(5-chloro-2-fluoro-3-pyridinyl)-3-methyl-1-oxothian-4-ol?
4-(5-chloro-2-fluoro-3-pyridinyl)-3-methyl-1-oxothian-4-ol has a molecular weight of 277.75 g/mol, XLogP of 1.85, 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)-3-methyl-1-oxothian-4-ol is sourced from PubChem (CID 166125007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).