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

C13H17ClFNOS — CID 166124993

IUPAC4-(5-chloro-2-fluoro-3-pyridinyl)-2,2,5-trimethylthian-4-ol
SMILESCC1CSC(C)(C)CC1(O)c1cc(Cl)cnc1F
InChIInChI=1S/C13H17ClFNOS/c1-8-6-18-12(2,3)7-13(8,17)10-4-9(14)5-16-11(10)15/h4-5,8,17H,6-7H2,1-3H3
InChIKeyUTBIDNZXUNIXGJ-UHFFFAOYSA-N
MW289.80 g/mol
LogP3.61
Rot. Bonds1

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

4-(5-chloro-2-fluoro-3-pyridinyl)-2,2,5-trimethylthian-4-ol (PubChem CID 166124993) has the molecular formula C13H17ClFNOS and a molecular weight of 289.80 g/mol. Its IUPAC name is 4-(5-chloro-2-fluoro-3-pyridinyl)-2,2,5-trimethylthian-4-ol.

Molecular Properties

Compound Name4-(5-chloro-2-fluoro-3-pyridinyl)-2,2,5-trimethylthian-4-ol
PubChem CID166124993
Molecular FormulaC13H17ClFNOS
Molecular Weight289.80 g/mol
Exact Mass289.07
IUPAC Name4-(5-chloro-2-fluoro-3-pyridinyl)-2,2,5-trimethylthian-4-ol
SMILESCC1CSC(C)(C)CC1(O)c1cc(Cl)cnc1F
InChIInChI=1S/C13H17ClFNOS/c1-8-6-18-12(2,3)7-13(8,17)10-4-9(14)5-16-11(10)15/h4-5,8,17H,6-7H2,1-3H3
InChIKeyUTBIDNZXUNIXGJ-UHFFFAOYSA-N
XLogP3.61
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.80
LogP ≤ 53.61
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)-2,2,5-trimethylthian-4-ol?
The IUPAC name of 4-(5-chloro-2-fluoro-3-pyridinyl)-2,2,5-trimethylthian-4-ol (CID 166124993) is 4-(5-chloro-2-fluoro-3-pyridinyl)-2,2,5-trimethylthian-4-ol.
What is the SMILES notation for 4-(5-chloro-2-fluoro-3-pyridinyl)-2,2,5-trimethylthian-4-ol?
The canonical SMILES for 4-(5-chloro-2-fluoro-3-pyridinyl)-2,2,5-trimethylthian-4-ol is CC1CSC(C)(C)CC1(O)c1cc(Cl)cnc1F.
What is the InChIKey of 4-(5-chloro-2-fluoro-3-pyridinyl)-2,2,5-trimethylthian-4-ol?
The InChIKey is UTBIDNZXUNIXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNOS/c1-8-6-18-12(2,3)7-13(8,17)10-4-9(14)5-16-11(10)15/h4-5,8,17H,6-7H2,1-3H3.
What are the key properties of 4-(5-chloro-2-fluoro-3-pyridinyl)-2,2,5-trimethylthian-4-ol?
4-(5-chloro-2-fluoro-3-pyridinyl)-2,2,5-trimethylthian-4-ol has a molecular weight of 289.80 g/mol, XLogP of 3.61, 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)-2,2,5-trimethylthian-4-ol is sourced from PubChem (CID 166124993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).