7-(5-chloro-2-fluoro-3-pyridinyl)-4-thiaspiro[2.5]octan-7-ol

C12H13ClFNOS — CID 166125090

IUPAC7-(5-chloro-2-fluoro-3-pyridinyl)-4-thiaspiro[2.5]octan-7-ol
SMILESOC1(c2cc(Cl)cnc2F)CCSC2(CC2)C1
InChIInChI=1S/C12H13ClFNOS/c13-8-5-9(10(14)15-6-8)12(16)3-4-17-11(7-12)1-2-11/h5-6,16H,1-4,7H2
InChIKeyBORRXSUPHSYKRQ-UHFFFAOYSA-N
MW273.76 g/mol
LogP3.12
Rot. Bonds1

About 7-(5-chloro-2-fluoro-3-pyridinyl)-4-thiaspiro[2.5]octan-7-ol

7-(5-chloro-2-fluoro-3-pyridinyl)-4-thiaspiro[2.5]octan-7-ol (PubChem CID 166125090) has the molecular formula C12H13ClFNOS and a molecular weight of 273.76 g/mol. Its IUPAC name is 7-(5-chloro-2-fluoro-3-pyridinyl)-4-thiaspiro[2.5]octan-7-ol.

Molecular Properties

Compound Name7-(5-chloro-2-fluoro-3-pyridinyl)-4-thiaspiro[2.5]octan-7-ol
PubChem CID166125090
Molecular FormulaC12H13ClFNOS
Molecular Weight273.76 g/mol
Exact Mass273.04
IUPAC Name7-(5-chloro-2-fluoro-3-pyridinyl)-4-thiaspiro[2.5]octan-7-ol
SMILESOC1(c2cc(Cl)cnc2F)CCSC2(CC2)C1
InChIInChI=1S/C12H13ClFNOS/c13-8-5-9(10(14)15-6-8)12(16)3-4-17-11(7-12)1-2-11/h5-6,16H,1-4,7H2
InChIKeyBORRXSUPHSYKRQ-UHFFFAOYSA-N
XLogP3.12
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(5-chloro-2-fluoro-3-pyridinyl)-4-thiaspiro[2.5]octan-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2-fluoro-3-pyridinyl)-4-thiaspiro[2.5]octan-7-ol?
The IUPAC name of 7-(5-chloro-2-fluoro-3-pyridinyl)-4-thiaspiro[2.5]octan-7-ol (CID 166125090) is 7-(5-chloro-2-fluoro-3-pyridinyl)-4-thiaspiro[2.5]octan-7-ol.
What is the SMILES notation for 7-(5-chloro-2-fluoro-3-pyridinyl)-4-thiaspiro[2.5]octan-7-ol?
The canonical SMILES for 7-(5-chloro-2-fluoro-3-pyridinyl)-4-thiaspiro[2.5]octan-7-ol is OC1(c2cc(Cl)cnc2F)CCSC2(CC2)C1.
What is the InChIKey of 7-(5-chloro-2-fluoro-3-pyridinyl)-4-thiaspiro[2.5]octan-7-ol?
The InChIKey is BORRXSUPHSYKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNOS/c13-8-5-9(10(14)15-6-8)12(16)3-4-17-11(7-12)1-2-11/h5-6,16H,1-4,7H2.
What are the key properties of 7-(5-chloro-2-fluoro-3-pyridinyl)-4-thiaspiro[2.5]octan-7-ol?
7-(5-chloro-2-fluoro-3-pyridinyl)-4-thiaspiro[2.5]octan-7-ol has a molecular weight of 273.76 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-2-fluoro-3-pyridinyl)-4-thiaspiro[2.5]octan-7-ol is sourced from PubChem (CID 166125090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).