1-(dimethylamino)-3-methyl-1-thiophen-3-ylbut-3-en-2-one

C11H15NOS — CID 91286857

IUPAC1-(dimethylamino)-3-methyl-1-thiophen-3-ylbut-3-en-2-one
SMILESC=C(C)C(=O)C(c1ccsc1)N(C)C
InChIInChI=1S/C11H15NOS/c1-8(2)11(13)10(12(3)4)9-5-6-14-7-9/h5-7,10H,1H2,2-4H3
InChIKeyJFQCETOSOQJBCN-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.50
Rot. Bonds4

About 1-(dimethylamino)-3-methyl-1-thiophen-3-ylbut-3-en-2-one

1-(dimethylamino)-3-methyl-1-thiophen-3-ylbut-3-en-2-one (PubChem CID 91286857) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 1-(dimethylamino)-3-methyl-1-thiophen-3-ylbut-3-en-2-one.

Molecular Properties

Compound Name1-(dimethylamino)-3-methyl-1-thiophen-3-ylbut-3-en-2-one
PubChem CID91286857
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name1-(dimethylamino)-3-methyl-1-thiophen-3-ylbut-3-en-2-one
SMILESC=C(C)C(=O)C(c1ccsc1)N(C)C
InChIInChI=1S/C11H15NOS/c1-8(2)11(13)10(12(3)4)9-5-6-14-7-9/h5-7,10H,1H2,2-4H3
InChIKeyJFQCETOSOQJBCN-UHFFFAOYSA-N
XLogP2.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-methyl-1-thiophen-3-ylbut-3-en-2-one?
The IUPAC name of 1-(dimethylamino)-3-methyl-1-thiophen-3-ylbut-3-en-2-one (CID 91286857) is 1-(dimethylamino)-3-methyl-1-thiophen-3-ylbut-3-en-2-one.
What is the SMILES notation for 1-(dimethylamino)-3-methyl-1-thiophen-3-ylbut-3-en-2-one?
The canonical SMILES for 1-(dimethylamino)-3-methyl-1-thiophen-3-ylbut-3-en-2-one is C=C(C)C(=O)C(c1ccsc1)N(C)C.
What is the InChIKey of 1-(dimethylamino)-3-methyl-1-thiophen-3-ylbut-3-en-2-one?
The InChIKey is JFQCETOSOQJBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-8(2)11(13)10(12(3)4)9-5-6-14-7-9/h5-7,10H,1H2,2-4H3.
What are the key properties of 1-(dimethylamino)-3-methyl-1-thiophen-3-ylbut-3-en-2-one?
1-(dimethylamino)-3-methyl-1-thiophen-3-ylbut-3-en-2-one has a molecular weight of 209.31 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-methyl-1-thiophen-3-ylbut-3-en-2-one is sourced from PubChem (CID 91286857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).