2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone

C13H9ClN2O3S — CID 63903457

IUPAC2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1ccc(Cl)cn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H9ClN2O3S/c14-10-4-5-13(15-7-10)20-8-12(17)9-2-1-3-11(6-9)16(18)19/h1-7H,8H2
InChIKeySLIPNAACSVFKNI-UHFFFAOYSA-N
MW308.75 g/mol
LogP3.62
Rot. Bonds5

About 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone

2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone (PubChem CID 63903457) has the molecular formula C13H9ClN2O3S and a molecular weight of 308.75 g/mol. Its IUPAC name is 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone
PubChem CID63903457
Molecular FormulaC13H9ClN2O3S
Molecular Weight308.75 g/mol
Exact Mass308.00
IUPAC Name2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1ccc(Cl)cn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H9ClN2O3S/c14-10-4-5-13(15-7-10)20-8-12(17)9-2-1-3-11(6-9)16(18)19/h1-7H,8H2
InChIKeySLIPNAACSVFKNI-UHFFFAOYSA-N
XLogP3.62
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 53.62
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

2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone
CID 112802330
2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 2980605
2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid
CID 2800836
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
N-(3,5-dichlorophenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
CID 16654172
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4201527
2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299488
4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one
CID 157234645
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23095508
4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60699042
2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone
CID 18184732

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone (CID 63903457) is 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone is O=C(CSc1ccc(Cl)cn1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone?
The InChIKey is SLIPNAACSVFKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3S/c14-10-4-5-13(15-7-10)20-8-12(17)9-2-1-3-11(6-9)16(18)19/h1-7H,8H2.
What are the key properties of 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone?
2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone has a molecular weight of 308.75 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 63903457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).