1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone

C11H13NO3S — CID 104529957

IUPAC1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(SC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO3S/c1-7(2)16-9-4-5-10(8(3)13)11(6-9)12(14)15/h4-7H,1-3H3
InChIKeyGTSWRLSMGKADAN-UHFFFAOYSA-N
MW239.30 g/mol
LogP3.30
Rot. Bonds4

About 1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone

1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 104529957) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID104529957
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(SC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO3S/c1-7(2)16-9-4-5-10(8(3)13)11(6-9)12(14)15/h4-7H,1-3H3
InChIKeyGTSWRLSMGKADAN-UHFFFAOYSA-N
XLogP3.30
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 53.30
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

1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone
CID 113423395
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 104529956
1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 58723940
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone
CID 104529985
tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone
CID 112623217
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
1-(2-nitro-4-pyridin-4-ylphenyl)ethanone
CID 15091336
1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one
CID 170836497
2-methyl-4-propan-2-ylsulfanylbenzoic acid
CID 81293778

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone (CID 104529957) is 1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone is CC(=O)c1ccc(SC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is GTSWRLSMGKADAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-7(2)16-9-4-5-10(8(3)13)11(6-9)12(14)15/h4-7H,1-3H3.
What are the key properties of 1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone?
1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 239.30 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 104529957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).