1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone

C13H15NO4S — CID 107750412

IUPAC1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(SC2CCOC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO4S/c1-8(15)11-7-10(3-4-12(11)14(16)17)19-13-5-6-18-9(13)2/h3-4,7,9,13H,5-6H2,1-2H3
InChIKeyPXDSEKFDCGSIHD-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.07
Rot. Bonds4

About 1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone

1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone (PubChem CID 107750412) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone
PubChem CID107750412
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(SC2CCOC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO4S/c1-8(15)11-7-10(3-4-12(11)14(16)17)19-13-5-6-18-9(13)2/h3-4,7,9,13H,5-6H2,1-2H3
InChIKeyPXDSEKFDCGSIHD-UHFFFAOYSA-N
XLogP3.07
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.07
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-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone
CID 104613942
1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone
CID 104613957
2-methyl-4-(2-methyloxolan-3-yl)sulfanylbenzoic acid
CID 107747190
3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane
CID 103846683
5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
CID 62720797
1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone
CID 104613933
5-cyclohexylsulfanyl-2-nitrobenzoic acid
CID 55025041
5-fluoro-N-(2-methyloxolan-3-yl)-2-nitrobenzamide
CID 82724927
5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide
CID 82734881
1-[5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 104613962
1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
CID 104613924
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone (CID 107750412) is 1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone is CC(=O)c1cc(SC2CCOC2C)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone?
The InChIKey is PXDSEKFDCGSIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-8(15)11-7-10(3-4-12(11)14(16)17)19-13-5-6-18-9(13)2/h3-4,7,9,13H,5-6H2,1-2H3.
What are the key properties of 1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone?
1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone has a molecular weight of 281.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone is sourced from PubChem (CID 107750412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).