2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one

C14H10BrF2NOS — CID 61341373

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
SMILESCC(Sc1ccc(Br)cn1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H10BrF2NOS/c1-8(20-13-5-3-10(15)7-18-13)14(19)9-2-4-11(16)12(17)6-9/h2-8H,1H3
InChIKeyUNCLSAPIMHJQQV-UHFFFAOYSA-N
MW358.21 g/mol
LogP4.49
Rot. Bonds4

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one

2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one (PubChem CID 61341373) has the molecular formula C14H10BrF2NOS and a molecular weight of 358.21 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
PubChem CID61341373
Molecular FormulaC14H10BrF2NOS
Molecular Weight358.21 g/mol
Exact Mass356.96
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
SMILESCC(Sc1ccc(Br)cn1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H10BrF2NOS/c1-8(20-13-5-3-10(15)7-18-13)14(19)9-2-4-11(16)12(17)6-9/h2-8H,1H3
InChIKeyUNCLSAPIMHJQQV-UHFFFAOYSA-N
XLogP4.49
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-2-(4-fluorophenyl)sulfanylpropan-1-one
CID 43218364
1-(3,4-difluorophenyl)-2-(4-methylphenyl)sulfanylpropan-1-one
CID 43218651
1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 43412464
2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 112817769
(2R)-1-(3,4-difluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one
CID 7889332
1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one
CID 62408787
1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 46583557
4-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one
CID 64726478
(2R)-1-(3,4-difluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one
CID 7269543
6-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide
CID 42952340
6-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide
CID 38968038
(2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
CID 2465010

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one (CID 61341373) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one is CC(Sc1ccc(Br)cn1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
The InChIKey is UNCLSAPIMHJQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NOS/c1-8(20-13-5-3-10(15)7-18-13)14(19)9-2-4-11(16)12(17)6-9/h2-8H,1H3.
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one has a molecular weight of 358.21 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 61341373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).