S-(2-benzamidophenyl) 2-methylpropanethioate

C17H17NO2S — CID 53374868

IUPACS-(2-benzamidophenyl) 2-methylpropanethioate
SMILESCC(C)C(=O)Sc1ccccc1NC(=O)c1ccccc1
InChIInChI=1S/C17H17NO2S/c1-12(2)17(20)21-15-11-7-6-10-14(15)18-16(19)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,18,19)
InChIKeyUFMMPSKCGPWMLI-UHFFFAOYSA-N
MW299.39 g/mol
LogP4.21
Rot. Bonds4

About S-(2-benzamidophenyl) 2-methylpropanethioate

S-(2-benzamidophenyl) 2-methylpropanethioate (PubChem CID 53374868) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is S-(2-benzamidophenyl) 2-methylpropanethioate.

Molecular Properties

Compound NameS-(2-benzamidophenyl) 2-methylpropanethioate
PubChem CID53374868
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC NameS-(2-benzamidophenyl) 2-methylpropanethioate
SMILESCC(C)C(=O)Sc1ccccc1NC(=O)c1ccccc1
InChIInChI=1S/C17H17NO2S/c1-12(2)17(20)21-15-11-7-6-10-14(15)18-16(19)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,18,19)
InChIKeyUFMMPSKCGPWMLI-UHFFFAOYSA-N
XLogP4.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-benzamidophenyl) 2-methylpropanethioate?
The IUPAC name of S-(2-benzamidophenyl) 2-methylpropanethioate (CID 53374868) is S-(2-benzamidophenyl) 2-methylpropanethioate.
What is the SMILES notation for S-(2-benzamidophenyl) 2-methylpropanethioate?
The canonical SMILES for S-(2-benzamidophenyl) 2-methylpropanethioate is CC(C)C(=O)Sc1ccccc1NC(=O)c1ccccc1.
What is the InChIKey of S-(2-benzamidophenyl) 2-methylpropanethioate?
The InChIKey is UFMMPSKCGPWMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-12(2)17(20)21-15-11-7-6-10-14(15)18-16(19)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,18,19).
What are the key properties of S-(2-benzamidophenyl) 2-methylpropanethioate?
S-(2-benzamidophenyl) 2-methylpropanethioate has a molecular weight of 299.39 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-benzamidophenyl) 2-methylpropanethioate is sourced from PubChem (CID 53374868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).