ethanol;3-methylbut-2-enal;thiophen-2-ylmethanamine

C12H21NO2S — CID 90280771

IUPACethanol;3-methylbut-2-enal;thiophen-2-ylmethanamine
SMILESCC(C)=CC=O.CCO.NCc1cccs1
InChIInChI=1S/C5H7NS.C5H8O.C2H6O/c6-4-5-2-1-3-7-5;1-5(2)3-4-6;1-2-3/h1-3H,4,6H2;3-4H,1-2H3;3H,2H2,1H3
InChIKeyCCZFOLHBNVBTAO-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.36
Rot. Bonds2

About ethanol;3-methylbut-2-enal;thiophen-2-ylmethanamine

ethanol;3-methylbut-2-enal;thiophen-2-ylmethanamine (PubChem CID 90280771) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is ethanol;3-methylbut-2-enal;thiophen-2-ylmethanamine.

Molecular Properties

Compound Nameethanol;3-methylbut-2-enal;thiophen-2-ylmethanamine
PubChem CID90280771
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Nameethanol;3-methylbut-2-enal;thiophen-2-ylmethanamine
SMILESCC(C)=CC=O.CCO.NCc1cccs1
InChIInChI=1S/C5H7NS.C5H8O.C2H6O/c6-4-5-2-1-3-7-5;1-5(2)3-4-6;1-2-3/h1-3H,4,6H2;3-4H,1-2H3;3H,2H2,1H3
InChIKeyCCZFOLHBNVBTAO-UHFFFAOYSA-N
XLogP2.36
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethanol;3-methylbut-2-enal;thiophen-2-ylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-thiophen-2-yl-3-(thiophen-2-ylmethyl)but-2-enal
CID 174942230
ethanamine;ethane;thiophen-2-ylmethanol
CID 143500491
anthracene;thiophen-2-ylmethanamine
CID 175494003
ethyl acetate;thiophen-2-ylmethanol
CID 160876049
(Z)-3-thiophen-2-ylbut-2-enal
CID 87836087
3-methyl-N-(thiophen-2-ylmethyl)but-2-en-1-amine
CID 54396811
4-oxo-3-thiophen-2-ylpent-2-enal
CID 174361029
3-(thiophen-2-ylmethyl)hexa-4,5-dien-2-one
CID 175021470
molecular hydrogen;2-thiophen-2-ylethanamine
CID 142393573
N'-ethyl-2-thiophen-2-ylethanimidamide
CID 63181752
carbonochloridic acid;2-ethylthiophene
CID 88766829
ethyl acetate;2-(methoxymethyl)thiophene
CID 174707277

Frequently Asked Questions

What is the IUPAC name of ethanol;3-methylbut-2-enal;thiophen-2-ylmethanamine?
The IUPAC name of ethanol;3-methylbut-2-enal;thiophen-2-ylmethanamine (CID 90280771) is ethanol;3-methylbut-2-enal;thiophen-2-ylmethanamine.
What is the SMILES notation for ethanol;3-methylbut-2-enal;thiophen-2-ylmethanamine?
The canonical SMILES for ethanol;3-methylbut-2-enal;thiophen-2-ylmethanamine is CC(C)=CC=O.CCO.NCc1cccs1.
What is the InChIKey of ethanol;3-methylbut-2-enal;thiophen-2-ylmethanamine?
The InChIKey is CCZFOLHBNVBTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NS.C5H8O.C2H6O/c6-4-5-2-1-3-7-5;1-5(2)3-4-6;1-2-3/h1-3H,4,6H2;3-4H,1-2H3;3H,2H2,1H3.
What are the key properties of ethanol;3-methylbut-2-enal;thiophen-2-ylmethanamine?
ethanol;3-methylbut-2-enal;thiophen-2-ylmethanamine has a molecular weight of 243.37 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;3-methylbut-2-enal;thiophen-2-ylmethanamine is sourced from PubChem (CID 90280771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).