1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone

C13H9ClN2O3S — CID 104529985

IUPAC1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ncccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClN2O3S/c1-8(17)10-5-4-9(7-12(10)16(18)19)20-13-11(14)3-2-6-15-13/h2-7H,1H3
InChIKeyZYSGFERBODLOGU-UHFFFAOYSA-N
MW308.75 g/mol
LogP4.00
Rot. Bonds4

About 1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone

1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone (PubChem CID 104529985) has the molecular formula C13H9ClN2O3S and a molecular weight of 308.75 g/mol. Its IUPAC name is 1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone
PubChem CID104529985
Molecular FormulaC13H9ClN2O3S
Molecular Weight308.75 g/mol
Exact Mass308.00
IUPAC Name1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ncccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClN2O3S/c1-8(17)10-5-4-9(7-12(10)16(18)19)20-13-11(14)3-2-6-15-13/h2-7H,1H3
InChIKeyZYSGFERBODLOGU-UHFFFAOYSA-N
XLogP4.00
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone
CID 113423395
2-[(3-chloro-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
CID 115932605
2-(3-chloro-4-fluorophenyl)sulfanyl-3-nitropyridine
CID 9337532
1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 104529956
1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone
CID 104529957
3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline
CID 80890461
1-[5-[(3-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanol
CID 112623535
3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid
CID 115542669
1-(2-nitro-4-pyridin-4-ylphenyl)ethanone
CID 15091336
3-[(3-chloro-2-pyridinyl)sulfanyl]phenol
CID 104590879
1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
CID 104613924
2-(4-methoxyphenyl)sulfanyl-3-nitropyridine
CID 10563412

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone (CID 104529985) is 1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone is CC(=O)c1ccc(Sc2ncccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone?
The InChIKey is ZYSGFERBODLOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3S/c1-8(17)10-5-4-9(7-12(10)16(18)19)20-13-11(14)3-2-6-15-13/h2-7H,1H3.
What are the key properties of 1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone?
1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone has a molecular weight of 308.75 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone is sourced from PubChem (CID 104529985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).