2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone

C12H15NO3S — CID 43218957

IUPAC2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
SMILESCC(C)(C)SCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO3S/c1-12(2,3)17-8-11(14)9-4-6-10(7-5-9)13(15)16/h4-7H,8H2,1-3H3
InChIKeyNBFOJOBKGOMZHP-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.31
Rot. Bonds4

About 2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone

2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone (PubChem CID 43218957) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
PubChem CID43218957
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
SMILESCC(C)(C)SCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO3S/c1-12(2,3)17-8-11(14)9-4-6-10(7-5-9)13(15)16/h4-7H,8H2,1-3H3
InChIKeyNBFOJOBKGOMZHP-UHFFFAOYSA-N
XLogP3.31
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.31
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'}

Analyze 2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate
CID 14923347
1-(4-nitrophenyl)-2-pentylsulfanylethanone
CID 107752457
1-(4-nitrophenyl)but-3-en-1-one
CID 11735654
methyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate
CID 43218442
4-nitrobenzoic acid;trimethylsilane
CID 175438853
2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 91880270
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204
2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethyl carbamate
CID 175375616
2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone
CID 63700749
2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 1408775
3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
CID 82136255

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone (CID 43218957) is 2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone is CC(C)(C)SCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone?
The InChIKey is NBFOJOBKGOMZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-12(2,3)17-8-11(14)9-4-6-10(7-5-9)13(15)16/h4-7H,8H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone?
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone has a molecular weight of 253.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 43218957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).