2,2-dimethyl-1-[4-(methylsulfanylamino)phenyl]propan-1-one

C12H17NOS — CID 142910674

IUPAC2,2-dimethyl-1-[4-(methylsulfanylamino)phenyl]propan-1-one
SMILESCSNc1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C12H17NOS/c1-12(2,3)11(14)9-5-7-10(8-6-9)13-15-4/h5-8,13H,1-4H3
InChIKeyRZGNVVLHGMWZGJ-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.61
Rot. Bonds3

About 2,2-dimethyl-1-[4-(methylsulfanylamino)phenyl]propan-1-one

2,2-dimethyl-1-[4-(methylsulfanylamino)phenyl]propan-1-one (PubChem CID 142910674) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(methylsulfanylamino)phenyl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(methylsulfanylamino)phenyl]propan-1-one
PubChem CID142910674
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2,2-dimethyl-1-[4-(methylsulfanylamino)phenyl]propan-1-one
SMILESCSNc1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C12H17NOS/c1-12(2,3)11(14)9-5-7-10(8-6-9)13-15-4/h5-8,13H,1-4H3
InChIKeyRZGNVVLHGMWZGJ-UHFFFAOYSA-N
XLogP3.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,2-dimethylpropanoyl)phenyl]methanesulfonamide
CID 43161143
1-[4-[(E)-4-[4-(2,2-dimethylpropanoyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]phenyl]-2,2-dimethylpropan-1-one
CID 15372819
4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid
CID 166840011
CID 145132515
CID 145132515
4-(2,2-dimethylpropanoyl)-N-phenylbenzamide
CID 18949256
1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one
CID 177289153
1-[4-(4-acetylphenyl)phenyl]-2,2-dimethylpropan-1-one
CID 90181841
4-(dimethylaminosulfanylamino)benzoic acid
CID 143243345
2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 159934991
1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one
CID 139774129
1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one
CID 11107572
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(methylsulfanylamino)phenyl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(methylsulfanylamino)phenyl]propan-1-one (CID 142910674) is 2,2-dimethyl-1-[4-(methylsulfanylamino)phenyl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(methylsulfanylamino)phenyl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(methylsulfanylamino)phenyl]propan-1-one is CSNc1ccc(C(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-1-[4-(methylsulfanylamino)phenyl]propan-1-one?
The InChIKey is RZGNVVLHGMWZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-12(2,3)11(14)9-5-7-10(8-6-9)13-15-4/h5-8,13H,1-4H3.
What are the key properties of 2,2-dimethyl-1-[4-(methylsulfanylamino)phenyl]propan-1-one?
2,2-dimethyl-1-[4-(methylsulfanylamino)phenyl]propan-1-one has a molecular weight of 223.34 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(methylsulfanylamino)phenyl]propan-1-one is sourced from PubChem (CID 142910674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).