2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one

C10H12OS — CID 131801030

IUPAC2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one
SMILESCC(C)=C(C)C(=O)c1cccs1
InChIInChI=1S/C10H12OS/c1-7(2)8(3)10(11)9-5-4-6-12-9/h4-6H,1-3H3
InChIKeyHIPKWGUNGRPZMO-UHFFFAOYSA-N
MW180.27 g/mol
LogP3.29
Rot. Bonds2

About 2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one

2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one (PubChem CID 131801030) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one.

Molecular Properties

Compound Name2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one
PubChem CID131801030
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one
SMILESCC(C)=C(C)C(=O)c1cccs1
InChIInChI=1S/C10H12OS/c1-7(2)8(3)10(11)9-5-4-6-12-9/h4-6H,1-3H3
InChIKeyHIPKWGUNGRPZMO-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 53.29
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

methyl 2-oxo-2-thiophen-2-ylacetate
CID 11217486
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(Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one
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(Z)-2-thiophen-2-ylprop-1-en-1-amine
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(Z)-3-thiophen-2-ylbut-2-enal
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CID 11204853
CID 11204853
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CID 142681507
2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one
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1-thiophen-2-ylpropan-1-one
CID 26179
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
1-pyrrol-1-yl-2-thiophen-2-ylethane-1,2-dione
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N,N-diethylthiophene-2-carboxamide
CID 962897

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one?
The IUPAC name of 2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one (CID 131801030) is 2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one.
What is the SMILES notation for 2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one?
The canonical SMILES for 2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one is CC(C)=C(C)C(=O)c1cccs1.
What is the InChIKey of 2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one?
The InChIKey is HIPKWGUNGRPZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-7(2)8(3)10(11)9-5-4-6-12-9/h4-6H,1-3H3.
What are the key properties of 2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one?
2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one has a molecular weight of 180.27 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one is sourced from PubChem (CID 131801030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).