6-(1,1-difluoroethyl)-3-(methylsulfanylmethyl)-1,2-dihydropyridine

C9H13F2NS — CID 122429864

IUPAC6-(1,1-difluoroethyl)-3-(methylsulfanylmethyl)-1,2-dihydropyridine
SMILESCSCC1=CC=C(C(C)(F)F)NC1
InChIInChI=1S/C9H13F2NS/c1-9(10,11)8-4-3-7(5-12-8)6-13-2/h3-4,12H,5-6H2,1-2H3
InChIKeyXRHNGXXTNQKGBO-UHFFFAOYSA-N
MW205.27 g/mol
LogP2.42
Rot. Bonds3

About 6-(1,1-difluoroethyl)-3-(methylsulfanylmethyl)-1,2-dihydropyridine

6-(1,1-difluoroethyl)-3-(methylsulfanylmethyl)-1,2-dihydropyridine (PubChem CID 122429864) has the molecular formula C9H13F2NS and a molecular weight of 205.27 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-3-(methylsulfanylmethyl)-1,2-dihydropyridine.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-3-(methylsulfanylmethyl)-1,2-dihydropyridine
PubChem CID122429864
Molecular FormulaC9H13F2NS
Molecular Weight205.27 g/mol
Exact Mass205.07
IUPAC Name6-(1,1-difluoroethyl)-3-(methylsulfanylmethyl)-1,2-dihydropyridine
SMILESCSCC1=CC=C(C(C)(F)F)NC1
InChIInChI=1S/C9H13F2NS/c1-9(10,11)8-4-3-7(5-12-8)6-13-2/h3-4,12H,5-6H2,1-2H3
InChIKeyXRHNGXXTNQKGBO-UHFFFAOYSA-N
XLogP2.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-3-(methylsulfanylmethyl)-1,2-dihydropyridine?
The IUPAC name of 6-(1,1-difluoroethyl)-3-(methylsulfanylmethyl)-1,2-dihydropyridine (CID 122429864) is 6-(1,1-difluoroethyl)-3-(methylsulfanylmethyl)-1,2-dihydropyridine.
What is the SMILES notation for 6-(1,1-difluoroethyl)-3-(methylsulfanylmethyl)-1,2-dihydropyridine?
The canonical SMILES for 6-(1,1-difluoroethyl)-3-(methylsulfanylmethyl)-1,2-dihydropyridine is CSCC1=CC=C(C(C)(F)F)NC1.
What is the InChIKey of 6-(1,1-difluoroethyl)-3-(methylsulfanylmethyl)-1,2-dihydropyridine?
The InChIKey is XRHNGXXTNQKGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NS/c1-9(10,11)8-4-3-7(5-12-8)6-13-2/h3-4,12H,5-6H2,1-2H3.
What are the key properties of 6-(1,1-difluoroethyl)-3-(methylsulfanylmethyl)-1,2-dihydropyridine?
6-(1,1-difluoroethyl)-3-(methylsulfanylmethyl)-1,2-dihydropyridine has a molecular weight of 205.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-3-(methylsulfanylmethyl)-1,2-dihydropyridine is sourced from PubChem (CID 122429864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).