(E)-1-thiophen-3-ylnon-2-en-1-one

C13H18OS — CID 68620021

IUPAC(E)-1-thiophen-3-ylnon-2-en-1-one
SMILESCCCCCC/C=C/C(=O)c1ccsc1
InChIInChI=1S/C13H18OS/c1-2-3-4-5-6-7-8-13(14)12-9-10-15-11-12/h7-11H,2-6H2,1H3/b8-7+
InChIKeyNWCHEKNLTFZEIS-BQYQJAHWSA-N
MW222.35 g/mol
LogP4.46
Rot. Bonds7

About (E)-1-thiophen-3-ylnon-2-en-1-one

(E)-1-thiophen-3-ylnon-2-en-1-one (PubChem CID 68620021) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is (E)-1-thiophen-3-ylnon-2-en-1-one.

Molecular Properties

Compound Name(E)-1-thiophen-3-ylnon-2-en-1-one
PubChem CID68620021
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name(E)-1-thiophen-3-ylnon-2-en-1-one
SMILESCCCCCC/C=C/C(=O)c1ccsc1
InChIInChI=1S/C13H18OS/c1-2-3-4-5-6-7-8-13(14)12-9-10-15-11-12/h7-11H,2-6H2,1H3/b8-7+
InChIKeyNWCHEKNLTFZEIS-BQYQJAHWSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-bromophenyl)dec-2-en-1-one
CID 122377174
(E)-3-(ethylamino)-1-thiophen-3-ylprop-2-en-1-one
CID 23591192
(E)-1-(2-hydroxyphenyl)dodec-2-en-1-one
CID 14840067
CID 175447632
CID 175447632
magnesium bis(dec-2-enoate)
CID 159853408
non-2-enoyl fluoride
CID 85320706
undec-2-enoic acid
CID 519180
(E)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one
CID 19559153
copper;heptadec-2-enoic acid
CID 174878538
(Z)-non-2-enamide
CID 97047009
icosa-2,12-dienoic acid
CID 174301675
icosa-2,11-dienoic acid
CID 54537818

Frequently Asked Questions

What is the IUPAC name of (E)-1-thiophen-3-ylnon-2-en-1-one?
The IUPAC name of (E)-1-thiophen-3-ylnon-2-en-1-one (CID 68620021) is (E)-1-thiophen-3-ylnon-2-en-1-one.
What is the SMILES notation for (E)-1-thiophen-3-ylnon-2-en-1-one?
The canonical SMILES for (E)-1-thiophen-3-ylnon-2-en-1-one is CCCCCC/C=C/C(=O)c1ccsc1.
What is the InChIKey of (E)-1-thiophen-3-ylnon-2-en-1-one?
The InChIKey is NWCHEKNLTFZEIS-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H18OS/c1-2-3-4-5-6-7-8-13(14)12-9-10-15-11-12/h7-11H,2-6H2,1H3/b8-7+.
What are the key properties of (E)-1-thiophen-3-ylnon-2-en-1-one?
(E)-1-thiophen-3-ylnon-2-en-1-one has a molecular weight of 222.35 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-thiophen-3-ylnon-2-en-1-one is sourced from PubChem (CID 68620021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).