3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one

C11H13NO3S — CID 132576096

IUPAC3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one
SMILESCC(=O)C(C)(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO3S/c1-8(13)11(2,3)16-10-6-4-9(5-7-10)12(14)15/h4-7H,1-3H3
InChIKeyGVHUMSVKNRBHIV-UHFFFAOYSA-N
MW239.30 g/mol
LogP3.05
Rot. Bonds4

About 3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one

3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one (PubChem CID 132576096) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one.

Molecular Properties

Compound Name3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one
PubChem CID132576096
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one
SMILESCC(=O)C(C)(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO3S/c1-8(13)11(2,3)16-10-6-4-9(5-7-10)12(14)15/h4-7H,1-3H3
InChIKeyGVHUMSVKNRBHIV-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one?
The IUPAC name of 3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one (CID 132576096) is 3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one.
What is the SMILES notation for 3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one?
The canonical SMILES for 3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one is CC(=O)C(C)(C)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one?
The InChIKey is GVHUMSVKNRBHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8(13)11(2,3)16-10-6-4-9(5-7-10)12(14)15/h4-7H,1-3H3.
What are the key properties of 3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one?
3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one has a molecular weight of 239.30 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one is sourced from PubChem (CID 132576096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).