3-butan-2-ylimino-1-thiophen-3-ylpropan-1-one

C11H15NOS — CID 91575240

IUPAC3-butan-2-ylimino-1-thiophen-3-ylpropan-1-one
SMILESCCC(C)/N=C/CC(=O)c1ccsc1
InChIInChI=1S/C11H15NOS/c1-3-9(2)12-6-4-11(13)10-5-7-14-8-10/h5-9H,3-4H2,1-2H3/b12-6+
InChIKeySXWKDFHGVPXRLU-WUXMJOGZSA-N
MW209.31 g/mol
LogP3.19
Rot. Bonds5

About 3-butan-2-ylimino-1-thiophen-3-ylpropan-1-one

3-butan-2-ylimino-1-thiophen-3-ylpropan-1-one (PubChem CID 91575240) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 3-butan-2-ylimino-1-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name3-butan-2-ylimino-1-thiophen-3-ylpropan-1-one
PubChem CID91575240
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name3-butan-2-ylimino-1-thiophen-3-ylpropan-1-one
SMILESCCC(C)/N=C/CC(=O)c1ccsc1
InChIInChI=1S/C11H15NOS/c1-3-9(2)12-6-4-11(13)10-5-7-14-8-10/h5-9H,3-4H2,1-2H3/b12-6+
InChIKeySXWKDFHGVPXRLU-WUXMJOGZSA-N
XLogP3.19
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid
CID 20529994
2-bromo-1-thiophen-3-ylbutan-1-one
CID 59598618
(2S)-2-amino-1-thiophen-3-ylbutan-1-one
CID 165468117
2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid
CID 6611424
2-hydroxy-2-methyl-1-thiophen-3-ylbutan-1-one
CID 103446763
6-amino-4-ethyl-1-thiophen-3-ylhexan-1-one
CID 116578135
3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one
CID 114975180
N-[(Z)-1-thiophen-3-ylprop-1-enyl]propan-1-imine
CID 143220817
3-butoxy-1-thiophen-3-ylpropan-1-one
CID 115001826
2-(thiophene-3-carbonyl)butanamide
CID 90985419
2-methylpropyl N-(1-thiophen-3-ylpropylidene)carbamate
CID 162212649
1-thiophen-3-ylbut-3-yn-1-one
CID 62234411

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylimino-1-thiophen-3-ylpropan-1-one?
The IUPAC name of 3-butan-2-ylimino-1-thiophen-3-ylpropan-1-one (CID 91575240) is 3-butan-2-ylimino-1-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 3-butan-2-ylimino-1-thiophen-3-ylpropan-1-one?
The canonical SMILES for 3-butan-2-ylimino-1-thiophen-3-ylpropan-1-one is CCC(C)/N=C/CC(=O)c1ccsc1.
What is the InChIKey of 3-butan-2-ylimino-1-thiophen-3-ylpropan-1-one?
The InChIKey is SXWKDFHGVPXRLU-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H15NOS/c1-3-9(2)12-6-4-11(13)10-5-7-14-8-10/h5-9H,3-4H2,1-2H3/b12-6+.
What are the key properties of 3-butan-2-ylimino-1-thiophen-3-ylpropan-1-one?
3-butan-2-ylimino-1-thiophen-3-ylpropan-1-one has a molecular weight of 209.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylimino-1-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 91575240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).