(2-methyl-1,3-dioxo-1-phenylbutan-2-yl) thiocyanate

C12H11NO2S — CID 121013931

IUPAC(2-methyl-1,3-dioxo-1-phenylbutan-2-yl) thiocyanate
SMILESCC(=O)C(C)(SC#N)C(=O)c1ccccc1
InChIInChI=1S/C12H11NO2S/c1-9(14)12(2,16-8-13)11(15)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyHMWGDRUMLOOZGJ-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.43
Rot. Bonds4

About (2-methyl-1,3-dioxo-1-phenylbutan-2-yl) thiocyanate

(2-methyl-1,3-dioxo-1-phenylbutan-2-yl) thiocyanate (PubChem CID 121013931) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is (2-methyl-1,3-dioxo-1-phenylbutan-2-yl) thiocyanate.

Molecular Properties

Compound Name(2-methyl-1,3-dioxo-1-phenylbutan-2-yl) thiocyanate
PubChem CID121013931
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name(2-methyl-1,3-dioxo-1-phenylbutan-2-yl) thiocyanate
SMILESCC(=O)C(C)(SC#N)C(=O)c1ccccc1
InChIInChI=1S/C12H11NO2S/c1-9(14)12(2,16-8-13)11(15)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyHMWGDRUMLOOZGJ-UHFFFAOYSA-N
XLogP2.43
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
2,2-difluoro-1-phenylbutane-1,3-dione
CID 14793037
2-methyl-2-methylsulfanyl-1-phenylpropan-1-one
CID 19001344
acetonitrile;1-phenylethanone
CID 67822280
acetonitrile;benzoic acid;ethane
CID 143448416
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid
CID 141115442
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one
CID 101226784
2-methyl-2-[(2-methyl-1-oxo-1-phenylpropan-2-yl)diazenyl]-1-phenylpropan-1-one
CID 12576841
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
2-bromo-1-phenyl-2-sulfanylpropan-1-one
CID 23463078

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-dioxo-1-phenylbutan-2-yl) thiocyanate?
The IUPAC name of (2-methyl-1,3-dioxo-1-phenylbutan-2-yl) thiocyanate (CID 121013931) is (2-methyl-1,3-dioxo-1-phenylbutan-2-yl) thiocyanate.
What is the SMILES notation for (2-methyl-1,3-dioxo-1-phenylbutan-2-yl) thiocyanate?
The canonical SMILES for (2-methyl-1,3-dioxo-1-phenylbutan-2-yl) thiocyanate is CC(=O)C(C)(SC#N)C(=O)c1ccccc1.
What is the InChIKey of (2-methyl-1,3-dioxo-1-phenylbutan-2-yl) thiocyanate?
The InChIKey is HMWGDRUMLOOZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-9(14)12(2,16-8-13)11(15)10-6-4-3-5-7-10/h3-7H,1-2H3.
What are the key properties of (2-methyl-1,3-dioxo-1-phenylbutan-2-yl) thiocyanate?
(2-methyl-1,3-dioxo-1-phenylbutan-2-yl) thiocyanate has a molecular weight of 233.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-dioxo-1-phenylbutan-2-yl) thiocyanate is sourced from PubChem (CID 121013931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).