1-[2-(tert-butyliminomethyl)thiophen-3-yl]propan-1-one

C12H17NOS — CID 10656725

IUPAC1-[2-(tert-butyliminomethyl)thiophen-3-yl]propan-1-one
SMILESCCC(=O)c1ccsc1/C=N/C(C)(C)C
InChIInChI=1S/C12H17NOS/c1-5-10(14)9-6-7-15-11(9)8-13-12(2,3)4/h6-8H,5H2,1-4H3/b13-8+
InChIKeyNTXOYMOLIIEPLG-MDWZMJQESA-N
MW223.34 g/mol
LogP3.56
Rot. Bonds3

About 1-[2-(tert-butyliminomethyl)thiophen-3-yl]propan-1-one

1-[2-(tert-butyliminomethyl)thiophen-3-yl]propan-1-one (PubChem CID 10656725) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-[2-(tert-butyliminomethyl)thiophen-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(tert-butyliminomethyl)thiophen-3-yl]propan-1-one
PubChem CID10656725
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name1-[2-(tert-butyliminomethyl)thiophen-3-yl]propan-1-one
SMILESCCC(=O)c1ccsc1/C=N/C(C)(C)C
InChIInChI=1S/C12H17NOS/c1-5-10(14)9-6-7-15-11(9)8-13-12(2,3)4/h6-8H,5H2,1-4H3/b13-8+
InChIKeyNTXOYMOLIIEPLG-MDWZMJQESA-N
XLogP3.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butyliminomethyl)thiophen-3-yl]propan-1-one?
The IUPAC name of 1-[2-(tert-butyliminomethyl)thiophen-3-yl]propan-1-one (CID 10656725) is 1-[2-(tert-butyliminomethyl)thiophen-3-yl]propan-1-one.
What is the SMILES notation for 1-[2-(tert-butyliminomethyl)thiophen-3-yl]propan-1-one?
The canonical SMILES for 1-[2-(tert-butyliminomethyl)thiophen-3-yl]propan-1-one is CCC(=O)c1ccsc1/C=N/C(C)(C)C.
What is the InChIKey of 1-[2-(tert-butyliminomethyl)thiophen-3-yl]propan-1-one?
The InChIKey is NTXOYMOLIIEPLG-MDWZMJQESA-N. The full InChI is InChI=1S/C12H17NOS/c1-5-10(14)9-6-7-15-11(9)8-13-12(2,3)4/h6-8H,5H2,1-4H3/b13-8+.
What are the key properties of 1-[2-(tert-butyliminomethyl)thiophen-3-yl]propan-1-one?
1-[2-(tert-butyliminomethyl)thiophen-3-yl]propan-1-one has a molecular weight of 223.34 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butyliminomethyl)thiophen-3-yl]propan-1-one is sourced from PubChem (CID 10656725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).