S-[2-[(E)-tert-butylsulfinyliminomethyl]-4-methylphenyl] ethanethioate

C14H19NO2S2 — CID 130298368

IUPACS-[2-[(E)-tert-butylsulfinyliminomethyl]-4-methylphenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C)cc1/C=N/S(=O)C(C)(C)C
InChIInChI=1S/C14H19NO2S2/c1-10-6-7-13(18-11(2)16)12(8-10)9-15-19(17)14(3,4)5/h6-9H,1-5H3/b15-9+
InChIKeyVGJWSJTUUWUKON-OQLLNIDSSA-N
MW297.45 g/mol
LogP3.51
Rot. Bonds3

About S-[2-[(E)-tert-butylsulfinyliminomethyl]-4-methylphenyl] ethanethioate

S-[2-[(E)-tert-butylsulfinyliminomethyl]-4-methylphenyl] ethanethioate (PubChem CID 130298368) has the molecular formula C14H19NO2S2 and a molecular weight of 297.45 g/mol. Its IUPAC name is S-[2-[(E)-tert-butylsulfinyliminomethyl]-4-methylphenyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(E)-tert-butylsulfinyliminomethyl]-4-methylphenyl] ethanethioate
PubChem CID130298368
Molecular FormulaC14H19NO2S2
Molecular Weight297.45 g/mol
Exact Mass297.09
IUPAC NameS-[2-[(E)-tert-butylsulfinyliminomethyl]-4-methylphenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C)cc1/C=N/S(=O)C(C)(C)C
InChIInChI=1S/C14H19NO2S2/c1-10-6-7-13(18-11(2)16)12(8-10)9-15-19(17)14(3,4)5/h6-9H,1-5H3/b15-9+
InChIKeyVGJWSJTUUWUKON-OQLLNIDSSA-N
XLogP3.51
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[2-[(E)-tert-butylsulfinyliminomethyl]-4-methylphenyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[2-[(E)-tert-butylsulfinyliminomethyl]-4-methylphenyl] ethanethioate?
The IUPAC name of S-[2-[(E)-tert-butylsulfinyliminomethyl]-4-methylphenyl] ethanethioate (CID 130298368) is S-[2-[(E)-tert-butylsulfinyliminomethyl]-4-methylphenyl] ethanethioate.
What is the SMILES notation for S-[2-[(E)-tert-butylsulfinyliminomethyl]-4-methylphenyl] ethanethioate?
The canonical SMILES for S-[2-[(E)-tert-butylsulfinyliminomethyl]-4-methylphenyl] ethanethioate is CC(=O)Sc1ccc(C)cc1/C=N/S(=O)C(C)(C)C.
What is the InChIKey of S-[2-[(E)-tert-butylsulfinyliminomethyl]-4-methylphenyl] ethanethioate?
The InChIKey is VGJWSJTUUWUKON-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H19NO2S2/c1-10-6-7-13(18-11(2)16)12(8-10)9-15-19(17)14(3,4)5/h6-9H,1-5H3/b15-9+.
What are the key properties of S-[2-[(E)-tert-butylsulfinyliminomethyl]-4-methylphenyl] ethanethioate?
S-[2-[(E)-tert-butylsulfinyliminomethyl]-4-methylphenyl] ethanethioate has a molecular weight of 297.45 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(E)-tert-butylsulfinyliminomethyl]-4-methylphenyl] ethanethioate is sourced from PubChem (CID 130298368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).