2-ethyl-3-(methylaminomethyl)-2H-thiophen-5-one

C8H13NOS — CID 123180889

IUPAC2-ethyl-3-(methylaminomethyl)-2H-thiophen-5-one
SMILESCCC1SC(=O)C=C1CNC
InChIInChI=1S/C8H13NOS/c1-3-7-6(5-9-2)4-8(10)11-7/h4,7,9H,3,5H2,1-2H3
InChIKeyFUAVOFNBPILTKI-UHFFFAOYSA-N
MW171.26 g/mol
LogP1.18
Rot. Bonds3

About 2-ethyl-3-(methylaminomethyl)-2H-thiophen-5-one

2-ethyl-3-(methylaminomethyl)-2H-thiophen-5-one (PubChem CID 123180889) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is 2-ethyl-3-(methylaminomethyl)-2H-thiophen-5-one.

Molecular Properties

Compound Name2-ethyl-3-(methylaminomethyl)-2H-thiophen-5-one
PubChem CID123180889
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name2-ethyl-3-(methylaminomethyl)-2H-thiophen-5-one
SMILESCCC1SC(=O)C=C1CNC
InChIInChI=1S/C8H13NOS/c1-3-7-6(5-9-2)4-8(10)11-7/h4,7,9H,3,5H2,1-2H3
InChIKeyFUAVOFNBPILTKI-UHFFFAOYSA-N
XLogP1.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2H,4H,5H,6H,7H,7aH-thieno[3,2-c]pyridin-2-one hydrochloride
CID 23435874
5,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2(4H)-one
CID 13748463
5,6,7,7a-tetrahydro-4H-thieno[2,3-b]pyridin-2-one
CID 67209126
3-methyl-2-[2-(methylamino)ethyl]-2H-thiophen-5-one
CID 144590399
5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;methane
CID 159754751
(7aR)-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one
CID 29987372
(7aS)-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one
CID 29987375
5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrobromide
CID 71616092
(7aS)-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;hydrochloride
CID 91669555

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(methylaminomethyl)-2H-thiophen-5-one?
The IUPAC name of 2-ethyl-3-(methylaminomethyl)-2H-thiophen-5-one (CID 123180889) is 2-ethyl-3-(methylaminomethyl)-2H-thiophen-5-one.
What is the SMILES notation for 2-ethyl-3-(methylaminomethyl)-2H-thiophen-5-one?
The canonical SMILES for 2-ethyl-3-(methylaminomethyl)-2H-thiophen-5-one is CCC1SC(=O)C=C1CNC.
What is the InChIKey of 2-ethyl-3-(methylaminomethyl)-2H-thiophen-5-one?
The InChIKey is FUAVOFNBPILTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c1-3-7-6(5-9-2)4-8(10)11-7/h4,7,9H,3,5H2,1-2H3.
What are the key properties of 2-ethyl-3-(methylaminomethyl)-2H-thiophen-5-one?
2-ethyl-3-(methylaminomethyl)-2H-thiophen-5-one has a molecular weight of 171.26 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(methylaminomethyl)-2H-thiophen-5-one is sourced from PubChem (CID 123180889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).