1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone

C13H15NO3S — CID 104613942

IUPAC1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone
SMILESCC(=O)c1cc(SC2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO3S/c1-9(15)12-8-11(6-7-13(12)14(16)17)18-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3
InChIKeySURQNWHQERLVKR-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.83
Rot. Bonds4

About 1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone

1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone (PubChem CID 104613942) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone
PubChem CID104613942
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone
SMILESCC(=O)c1cc(SC2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO3S/c1-9(15)12-8-11(6-7-13(12)14(16)17)18-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3
InChIKeySURQNWHQERLVKR-UHFFFAOYSA-N
XLogP3.83
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-cyclohexylsulfanyl-2-nitrobenzoic acid
CID 55025041
1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone
CID 104613957
5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
CID 62720797
1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone
CID 107750412
N-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide
CID 37400579
1-(5-cyclohexyloxy-2-nitrophenyl)ethanone
CID 104613740
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
CID 104613698
1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone
CID 104613933
1-(4-cyclohexylsulfanylphenyl)ethanone
CID 60885973
1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone
CID 104613917
CID 59768667
CID 59768667
1-[5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 104613962

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone?
The IUPAC name of 1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone (CID 104613942) is 1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone?
The canonical SMILES for 1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone is CC(=O)c1cc(SC2CCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone?
The InChIKey is SURQNWHQERLVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-9(15)12-8-11(6-7-13(12)14(16)17)18-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3.
What are the key properties of 1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone?
1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone has a molecular weight of 265.33 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone is sourced from PubChem (CID 104613942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).