(E)-4-methyl-6-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)hex-4-enal

C12H18O3S — CID 10060293

IUPAC(E)-4-methyl-6-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)hex-4-enal
SMILESCC1=CCS(=O)(=O)C1C/C=C(\C)CCC=O
InChIInChI=1S/C12H18O3S/c1-10(4-3-8-13)5-6-12-11(2)7-9-16(12,14)15/h5,7-8,12H,3-4,6,9H2,1-2H3/b10-5+
InChIKeyRATQZDIGOUBNDQ-BJMVGYQFSA-N
MW242.34 g/mol
LogP2.05
Rot. Bonds5

About (E)-4-methyl-6-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)hex-4-enal

(E)-4-methyl-6-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)hex-4-enal (PubChem CID 10060293) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is (E)-4-methyl-6-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)hex-4-enal.

Molecular Properties

Compound Name(E)-4-methyl-6-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)hex-4-enal
PubChem CID10060293
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name(E)-4-methyl-6-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)hex-4-enal
SMILESCC1=CCS(=O)(=O)C1C/C=C(\C)CCC=O
InChIInChI=1S/C12H18O3S/c1-10(4-3-8-13)5-6-12-11(2)7-9-16(12,14)15/h5,7-8,12H,3-4,6,9H2,1-2H3/b10-5+
InChIKeyRATQZDIGOUBNDQ-BJMVGYQFSA-N
XLogP2.05
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-methyl-6-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)hex-4-enal 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

(Z)-4-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-4-enal
CID 25004180
2-ethyl-3-methyl-2,5-dihydrothiophene 1,1-dioxide
CID 13441957
2-(3,7-dimethylocta-2,6-dienyl)-3,6-dimethylcyclohex-3-ene-1-carbaldehyde
CID 123323171
5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde
CID 123941390
3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide
CID 164597146
4,8-dimethyl-12-oxotrideca-4,8-dienal
CID 71381085
3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide
CID 164597144
(E)-6-methoxy-4-methylhex-4-enal
CID 59967277
lithium 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2H-thiophen-5-ide 1,1-dioxide
CID 10333557
5-cyclopentyl-4-methylpent-4-enal
CID 78076892
(E)-9-bromo-4-methyl-8-oxonon-4-enal
CID 12944767
2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione
CID 141279225

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-6-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)hex-4-enal?
The IUPAC name of (E)-4-methyl-6-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)hex-4-enal (CID 10060293) is (E)-4-methyl-6-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)hex-4-enal.
What is the SMILES notation for (E)-4-methyl-6-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)hex-4-enal?
The canonical SMILES for (E)-4-methyl-6-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)hex-4-enal is CC1=CCS(=O)(=O)C1C/C=C(\C)CCC=O.
What is the InChIKey of (E)-4-methyl-6-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)hex-4-enal?
The InChIKey is RATQZDIGOUBNDQ-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H18O3S/c1-10(4-3-8-13)5-6-12-11(2)7-9-16(12,14)15/h5,7-8,12H,3-4,6,9H2,1-2H3/b10-5+.
What are the key properties of (E)-4-methyl-6-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)hex-4-enal?
(E)-4-methyl-6-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)hex-4-enal has a molecular weight of 242.34 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-6-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)hex-4-enal is sourced from PubChem (CID 10060293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).