(E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one

C11H14OS — CID 14044638

IUPAC(E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/c1cccs1
InChIInChI=1S/C11H14OS/c1-11(2,3)10(12)7-6-9-5-4-8-13-9/h4-8H,1-3H3/b7-6+
InChIKeyZDCAZHDNCXFIPD-VOTSOKGWSA-N
MW194.30 g/mol
LogP3.38
Rot. Bonds2

About (E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one

(E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one (PubChem CID 14044638) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is (E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one
PubChem CID14044638
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name(E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/c1cccs1
InChIInChI=1S/C11H14OS/c1-11(2,3)10(12)7-6-9-5-4-8-13-9/h4-8H,1-3H3/b7-6+
InChIKeyZDCAZHDNCXFIPD-VOTSOKGWSA-N
XLogP3.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 59090948
CID 59090948
(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301
[(E)-3-thiophen-2-ylprop-2-enoyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 100994517
2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 81370089
(E)-N-(1,2,2,2-tetrachloroethyl)-3-thiophen-2-ylprop-2-enamide
CID 118037754
(2Z,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dienal
CID 10678894
(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-en-1-one
CID 19558925
4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid
CID 76931840
(E)-N-[(2S)-2-hydroxy-2-phenylpropyl]-3-thiophen-2-ylprop-2-enamide
CID 95367977
(E)-2-thiophen-2-ylethenol
CID 89297537
(4-methylphenyl) 3-thiophen-2-ylprop-2-enoate
CID 4202391
(4-methoxyphenyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 137442894

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one?
The IUPAC name of (E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one (CID 14044638) is (E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one.
What is the SMILES notation for (E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one?
The canonical SMILES for (E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one is CC(C)(C)C(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one?
The InChIKey is ZDCAZHDNCXFIPD-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H14OS/c1-11(2,3)10(12)7-6-9-5-4-8-13-9/h4-8H,1-3H3/b7-6+.
What are the key properties of (E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one?
(E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one has a molecular weight of 194.30 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one is sourced from PubChem (CID 14044638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).