(5-bromo-2-sulfanylidene-1H-pyridin-3-yl)-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone

C11H10BrFN2OS — CID 154752418

IUPAC(5-bromo-2-sulfanylidene-1H-pyridin-3-yl)-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESO=C(c1cc(Br)c[nH]c1=S)N1CCC=C(F)C1
InChIInChI=1S/C11H10BrFN2OS/c12-7-4-9(10(17)14-5-7)11(16)15-3-1-2-8(13)6-15/h2,4-5H,1,3,6H2,(H,14,17)
InChIKeyWIQPXXIPKNZKEG-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.21
Rot. Bonds1

About (5-bromo-2-sulfanylidene-1H-pyridin-3-yl)-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone

(5-bromo-2-sulfanylidene-1H-pyridin-3-yl)-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 154752418) has the molecular formula C11H10BrFN2OS and a molecular weight of 317.18 g/mol. Its IUPAC name is (5-bromo-2-sulfanylidene-1H-pyridin-3-yl)-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-sulfanylidene-1H-pyridin-3-yl)-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID154752418
Molecular FormulaC11H10BrFN2OS
Molecular Weight317.18 g/mol
Exact Mass315.97
IUPAC Name(5-bromo-2-sulfanylidene-1H-pyridin-3-yl)-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESO=C(c1cc(Br)c[nH]c1=S)N1CCC=C(F)C1
InChIInChI=1S/C11H10BrFN2OS/c12-7-4-9(10(17)14-5-7)11(16)15-3-1-2-8(13)6-15/h2,4-5H,1,3,6H2,(H,14,17)
InChIKeyWIQPXXIPKNZKEG-UHFFFAOYSA-N
XLogP3.21
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone
CID 126787976
(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-piperidin-1-ylmethanone
CID 166214944
(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-(3-methyl-1,2-thiazol-4-yl)methanone
CID 125137359
(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-pyridin-2-ylmethanone
CID 154752021
2-methyl-5-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1H-pyridin-4-one
CID 114172667
6-(5-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)pyridine-2-carboxylic acid
CID 120552601
(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 126774144
(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-(5-hydroxy-6-iodo-3-pyridinyl)methanone
CID 127266155
1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-methyl-2-(methylamino)propan-1-one
CID 130965281
azocan-1-yl-(5-bromo-2-fluorophenyl)methanone
CID 28801538
(4-fluoro-2-methylphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106313557
N-[5-(5-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methylphenyl]methanesulfonamide
CID 136521191

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-sulfanylidene-1H-pyridin-3-yl)-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of (5-bromo-2-sulfanylidene-1H-pyridin-3-yl)-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 154752418) is (5-bromo-2-sulfanylidene-1H-pyridin-3-yl)-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for (5-bromo-2-sulfanylidene-1H-pyridin-3-yl)-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for (5-bromo-2-sulfanylidene-1H-pyridin-3-yl)-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone is O=C(c1cc(Br)c[nH]c1=S)N1CCC=C(F)C1.
What is the InChIKey of (5-bromo-2-sulfanylidene-1H-pyridin-3-yl)-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is WIQPXXIPKNZKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2OS/c12-7-4-9(10(17)14-5-7)11(16)15-3-1-2-8(13)6-15/h2,4-5H,1,3,6H2,(H,14,17).
What are the key properties of (5-bromo-2-sulfanylidene-1H-pyridin-3-yl)-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone?
(5-bromo-2-sulfanylidene-1H-pyridin-3-yl)-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 317.18 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-sulfanylidene-1H-pyridin-3-yl)-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 154752418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).