(2E)-3-methyl-2-[(1-methylsulfanylethenylamino)methylidene]but-3-enal

C9H13NOS — CID 177163738

IUPAC(2E)-3-methyl-2-[(1-methylsulfanylethenylamino)methylidene]but-3-enal
SMILESC=C(N/C=C(/C=O)C(=C)C)SC
InChIInChI=1S/C9H13NOS/c1-7(2)9(6-11)5-10-8(3)12-4/h5-6,10H,1,3H2,2,4H3/b9-5-
InChIKeyMWIPLLMLGQJYPQ-UITAMQMPSA-N
MW183.28 g/mol
LogP2.07
Rot. Bonds5

About (2E)-3-methyl-2-[(1-methylsulfanylethenylamino)methylidene]but-3-enal

(2E)-3-methyl-2-[(1-methylsulfanylethenylamino)methylidene]but-3-enal (PubChem CID 177163738) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is (2E)-3-methyl-2-[(1-methylsulfanylethenylamino)methylidene]but-3-enal.

Molecular Properties

Compound Name(2E)-3-methyl-2-[(1-methylsulfanylethenylamino)methylidene]but-3-enal
PubChem CID177163738
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name(2E)-3-methyl-2-[(1-methylsulfanylethenylamino)methylidene]but-3-enal
SMILESC=C(N/C=C(/C=O)C(=C)C)SC
InChIInChI=1S/C9H13NOS/c1-7(2)9(6-11)5-10-8(3)12-4/h5-6,10H,1,3H2,2,4H3/b9-5-
InChIKeyMWIPLLMLGQJYPQ-UITAMQMPSA-N
XLogP2.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E)-3-methyl-2-[(1-methylsulfanylethenylamino)methylidene]but-3-enal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-3-methyl-2-[(1-methylsulfanylethenylamino)methylidene]but-3-enal?
The IUPAC name of (2E)-3-methyl-2-[(1-methylsulfanylethenylamino)methylidene]but-3-enal (CID 177163738) is (2E)-3-methyl-2-[(1-methylsulfanylethenylamino)methylidene]but-3-enal.
What is the SMILES notation for (2E)-3-methyl-2-[(1-methylsulfanylethenylamino)methylidene]but-3-enal?
The canonical SMILES for (2E)-3-methyl-2-[(1-methylsulfanylethenylamino)methylidene]but-3-enal is C=C(N/C=C(/C=O)C(=C)C)SC.
What is the InChIKey of (2E)-3-methyl-2-[(1-methylsulfanylethenylamino)methylidene]but-3-enal?
The InChIKey is MWIPLLMLGQJYPQ-UITAMQMPSA-N. The full InChI is InChI=1S/C9H13NOS/c1-7(2)9(6-11)5-10-8(3)12-4/h5-6,10H,1,3H2,2,4H3/b9-5-.
What are the key properties of (2E)-3-methyl-2-[(1-methylsulfanylethenylamino)methylidene]but-3-enal?
(2E)-3-methyl-2-[(1-methylsulfanylethenylamino)methylidene]but-3-enal has a molecular weight of 183.28 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-methyl-2-[(1-methylsulfanylethenylamino)methylidene]but-3-enal is sourced from PubChem (CID 177163738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).