S-[2-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate

C14H19NO2S — CID 53374865

IUPACS-[2-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate
SMILESCC(C)C(=O)Nc1ccccc1SC(=O)C(C)C
InChIInChI=1S/C14H19NO2S/c1-9(2)13(16)15-11-7-5-6-8-12(11)18-14(17)10(3)4/h5-10H,1-4H3,(H,15,16)
InChIKeyCBTICXFNIGNHEP-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.56
Rot. Bonds4

About S-[2-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate

S-[2-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate (PubChem CID 53374865) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is S-[2-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[2-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate
PubChem CID53374865
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC NameS-[2-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate
SMILESCC(C)C(=O)Nc1ccccc1SC(=O)C(C)C
InChIInChI=1S/C14H19NO2S/c1-9(2)13(16)15-11-7-5-6-8-12(11)18-14(17)10(3)4/h5-10H,1-4H3,(H,15,16)
InChIKeyCBTICXFNIGNHEP-UHFFFAOYSA-N
XLogP3.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.56
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-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate?
The IUPAC name of S-[2-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate (CID 53374865) is S-[2-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate.
What is the SMILES notation for S-[2-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate?
The canonical SMILES for S-[2-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate is CC(C)C(=O)Nc1ccccc1SC(=O)C(C)C.
What is the InChIKey of S-[2-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate?
The InChIKey is CBTICXFNIGNHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-9(2)13(16)15-11-7-5-6-8-12(11)18-14(17)10(3)4/h5-10H,1-4H3,(H,15,16).
What are the key properties of S-[2-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate?
S-[2-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate has a molecular weight of 265.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate is sourced from PubChem (CID 53374865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).