4-(5-chloro-2-fluoro-3-pyridinyl)-2,2-dimethylthian-4-ol

C12H15ClFNOS — CID 166125126

IUPAC4-(5-chloro-2-fluoro-3-pyridinyl)-2,2-dimethylthian-4-ol
SMILESCC1(C)CC(O)(c2cc(Cl)cnc2F)CCS1
InChIInChI=1S/C12H15ClFNOS/c1-11(2)7-12(16,3-4-17-11)9-5-8(13)6-15-10(9)14/h5-6,16H,3-4,7H2,1-2H3
InChIKeyWDSSWSQPMPHLIL-UHFFFAOYSA-N
MW275.78 g/mol
LogP3.37
Rot. Bonds1

About 4-(5-chloro-2-fluoro-3-pyridinyl)-2,2-dimethylthian-4-ol

4-(5-chloro-2-fluoro-3-pyridinyl)-2,2-dimethylthian-4-ol (PubChem CID 166125126) has the molecular formula C12H15ClFNOS and a molecular weight of 275.78 g/mol. Its IUPAC name is 4-(5-chloro-2-fluoro-3-pyridinyl)-2,2-dimethylthian-4-ol.

Molecular Properties

Compound Name4-(5-chloro-2-fluoro-3-pyridinyl)-2,2-dimethylthian-4-ol
PubChem CID166125126
Molecular FormulaC12H15ClFNOS
Molecular Weight275.78 g/mol
Exact Mass275.05
IUPAC Name4-(5-chloro-2-fluoro-3-pyridinyl)-2,2-dimethylthian-4-ol
SMILESCC1(C)CC(O)(c2cc(Cl)cnc2F)CCS1
InChIInChI=1S/C12H15ClFNOS/c1-11(2)7-12(16,3-4-17-11)9-5-8(13)6-15-10(9)14/h5-6,16H,3-4,7H2,1-2H3
InChIKeyWDSSWSQPMPHLIL-UHFFFAOYSA-N
XLogP3.37
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 53.37
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)-2,2-dimethylthian-4-ol?
The IUPAC name of 4-(5-chloro-2-fluoro-3-pyridinyl)-2,2-dimethylthian-4-ol (CID 166125126) is 4-(5-chloro-2-fluoro-3-pyridinyl)-2,2-dimethylthian-4-ol.
What is the SMILES notation for 4-(5-chloro-2-fluoro-3-pyridinyl)-2,2-dimethylthian-4-ol?
The canonical SMILES for 4-(5-chloro-2-fluoro-3-pyridinyl)-2,2-dimethylthian-4-ol is CC1(C)CC(O)(c2cc(Cl)cnc2F)CCS1.
What is the InChIKey of 4-(5-chloro-2-fluoro-3-pyridinyl)-2,2-dimethylthian-4-ol?
The InChIKey is WDSSWSQPMPHLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNOS/c1-11(2)7-12(16,3-4-17-11)9-5-8(13)6-15-10(9)14/h5-6,16H,3-4,7H2,1-2H3.
What are the key properties of 4-(5-chloro-2-fluoro-3-pyridinyl)-2,2-dimethylthian-4-ol?
4-(5-chloro-2-fluoro-3-pyridinyl)-2,2-dimethylthian-4-ol has a molecular weight of 275.78 g/mol, XLogP of 3.37, 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)-2,2-dimethylthian-4-ol is sourced from PubChem (CID 166125126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).