2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone

C13H15NO3S — CID 63115450

IUPAC2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone
SMILESO=C(CSC1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO3S/c15-13(9-18-12-6-1-2-7-12)10-4-3-5-11(8-10)14(16)17/h3-5,8,12H,1-2,6-7,9H2
InChIKeyAZCCAPASEZLDBJ-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.45
Rot. Bonds5

About 2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone

2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone (PubChem CID 63115450) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone
PubChem CID63115450
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone
SMILESO=C(CSC1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO3S/c15-13(9-18-12-6-1-2-7-12)10-4-3-5-11(8-10)14(16)17/h3-5,8,12H,1-2,6-7,9H2
InChIKeyAZCCAPASEZLDBJ-UHFFFAOYSA-N
XLogP3.45
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.45
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

N'-(2-cyclopentylsulfanylacetyl)-3-nitrobenzohydrazide
CID 8763621
2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone
CID 64635990
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
2-cyclohexylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 65139426
2-(cyclopentylmethylsulfonyl)-1-(3-nitrophenyl)ethanone
CID 64636417
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 23742110
2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036971
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43232313

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone (CID 63115450) is 2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone is O=C(CSC1CCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone?
The InChIKey is AZCCAPASEZLDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-13(9-18-12-6-1-2-7-12)10-4-3-5-11(8-10)14(16)17/h3-5,8,12H,1-2,6-7,9H2.
What are the key properties of 2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone?
2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone has a molecular weight of 265.33 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 63115450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).