(E)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one

C10H13NOS — CID 1472774

IUPAC(E)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1C(=O)/C=C/N(C)C
InChIInChI=1S/C10H13NOS/c1-8-5-7-13-10(8)9(12)4-6-11(2)3/h4-7H,1-3H3/b6-4+
InChIKeyKFPADGKZEMJAKN-GQCTYLIASA-N
MW195.29 g/mol
LogP2.31
Rot. Bonds3

About (E)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 1472774) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID1472774
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name(E)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1C(=O)/C=C/N(C)C
InChIInChI=1S/C10H13NOS/c1-8-5-7-13-10(8)9(12)4-6-11(2)3/h4-7H,1-3H3/b6-4+
InChIKeyKFPADGKZEMJAKN-GQCTYLIASA-N
XLogP2.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.31
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 (E)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 1472774) is (E)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccsc1C(=O)/C=C/N(C)C.
What is the InChIKey of (E)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is KFPADGKZEMJAKN-GQCTYLIASA-N. The full InChI is InChI=1S/C10H13NOS/c1-8-5-7-13-10(8)9(12)4-6-11(2)3/h4-7H,1-3H3/b6-4+.
What are the key properties of (E)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 195.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 1472774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).