5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one

C13H17ClFNOS — CID 166125110

IUPAC5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one
SMILESC[C@H]1CSC(C)(C)C[C@]1(F)c1cc(Cl)c[nH]c1=O
InChIInChI=1S/C13H17ClFNOS/c1-8-6-18-12(2,3)7-13(8,15)10-4-9(14)5-16-11(10)17/h4-5,8H,6-7H2,1-3H3,(H,16,17)/t8-,13+/m0/s1
InChIKeyPXRJUAWRJBXWPZ-ISVAXAHUSA-N
MW289.80 g/mol
LogP3.74
Rot. Bonds1

About 5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one

5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one (PubChem CID 166125110) has the molecular formula C13H17ClFNOS and a molecular weight of 289.80 g/mol. Its IUPAC name is 5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one
PubChem CID166125110
Molecular FormulaC13H17ClFNOS
Molecular Weight289.80 g/mol
Exact Mass289.07
IUPAC Name5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one
SMILESC[C@H]1CSC(C)(C)C[C@]1(F)c1cc(Cl)c[nH]c1=O
InChIInChI=1S/C13H17ClFNOS/c1-8-6-18-12(2,3)7-13(8,15)10-4-9(14)5-16-11(10)17/h4-5,8H,6-7H2,1-3H3,(H,16,17)/t8-,13+/m0/s1
InChIKeyPXRJUAWRJBXWPZ-ISVAXAHUSA-N
XLogP3.74
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.80
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one?
The IUPAC name of 5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one (CID 166125110) is 5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one is C[C@H]1CSC(C)(C)C[C@]1(F)c1cc(Cl)c[nH]c1=O.
What is the InChIKey of 5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one?
The InChIKey is PXRJUAWRJBXWPZ-ISVAXAHUSA-N. The full InChI is InChI=1S/C13H17ClFNOS/c1-8-6-18-12(2,3)7-13(8,15)10-4-9(14)5-16-11(10)17/h4-5,8H,6-7H2,1-3H3,(H,16,17)/t8-,13+/m0/s1.
What are the key properties of 5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one?
5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one has a molecular weight of 289.80 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethylthian-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 166125110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).