2-methyl-2-phenylpropanoyl isothiocyanate

C11H11NOS — CID 43514631

IUPAC2-methyl-2-phenylpropanoyl isothiocyanate
SMILESCC(C)(C(=O)N=C=S)c1ccccc1
InChIInChI=1S/C11H11NOS/c1-11(2,10(13)12-8-14)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyZTLQNECZQICSLU-UHFFFAOYSA-N
MW205.28 g/mol
LogP2.59
Rot. Bonds2

About 2-methyl-2-phenylpropanoyl isothiocyanate

2-methyl-2-phenylpropanoyl isothiocyanate (PubChem CID 43514631) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-methyl-2-phenylpropanoyl isothiocyanate.

Molecular Properties

Compound Name2-methyl-2-phenylpropanoyl isothiocyanate
PubChem CID43514631
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name2-methyl-2-phenylpropanoyl isothiocyanate
SMILESCC(C)(C(=O)N=C=S)c1ccccc1
InChIInChI=1S/C11H11NOS/c1-11(2,10(13)12-8-14)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyZTLQNECZQICSLU-UHFFFAOYSA-N
XLogP2.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-methyl-2-phenylpropanoyl isothiocyanate 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

(2S)-2-isothiocyanato-2-phenylpropanoic acid
CID 22873349
magnesium;hydride;2-methyl-2-phenylpropanoic acid
CID 174669783
benzoyl isothiocyanate;ethane
CID 90887579
sodium 2-methyl-2-phenylpropanoate
CID 141248267
magnesium bis(2-methyl-2-phenylpropanoate)
CID 141248278
N'-amino-2-methyl-2-phenylpropanimidamide
CID 61363326
2-methyl-2-phenylhex-5-yn-3-one
CID 63084664
2-methyl-2-phenylpropanethioamide
CID 59837413
1-(4-chlorophenyl)-2-methyl-2-phenylpropan-1-one
CID 43160394
2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid
CID 167352407
N-[(2-methyl-2-phenylpropanoyl)amino]formamide
CID 71020555
N,2-dimethyl-2-phenyl-N-silylpropanamide
CID 173360182

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenylpropanoyl isothiocyanate?
The IUPAC name of 2-methyl-2-phenylpropanoyl isothiocyanate (CID 43514631) is 2-methyl-2-phenylpropanoyl isothiocyanate.
What is the SMILES notation for 2-methyl-2-phenylpropanoyl isothiocyanate?
The canonical SMILES for 2-methyl-2-phenylpropanoyl isothiocyanate is CC(C)(C(=O)N=C=S)c1ccccc1.
What is the InChIKey of 2-methyl-2-phenylpropanoyl isothiocyanate?
The InChIKey is ZTLQNECZQICSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c1-11(2,10(13)12-8-14)9-6-4-3-5-7-9/h3-7H,1-2H3.
What are the key properties of 2-methyl-2-phenylpropanoyl isothiocyanate?
2-methyl-2-phenylpropanoyl isothiocyanate has a molecular weight of 205.28 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenylpropanoyl isothiocyanate is sourced from PubChem (CID 43514631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).