2-[[(1E)-1-(methylideneamino)buta-1,3-dienyl]disulfanyl]ethyl 2-methylprop-2-enoate

C11H15NO2S2 — CID 144786341

IUPAC2-[[(1E)-1-(methylideneamino)buta-1,3-dienyl]disulfanyl]ethyl 2-methylprop-2-enoate
SMILESC=C/C=C(\N=C)SSCCOC(=O)C(=C)C
InChIInChI=1S/C11H15NO2S2/c1-5-6-10(12-4)16-15-8-7-14-11(13)9(2)3/h5-6H,1-2,4,7-8H2,3H3/b10-6+
InChIKeyPWJNMMJUBJIRKD-UXBLZVDNSA-N
MW257.38 g/mol
LogP3.22
Rot. Bonds8

About 2-[[(1E)-1-(methylideneamino)buta-1,3-dienyl]disulfanyl]ethyl 2-methylprop-2-enoate

2-[[(1E)-1-(methylideneamino)buta-1,3-dienyl]disulfanyl]ethyl 2-methylprop-2-enoate (PubChem CID 144786341) has the molecular formula C11H15NO2S2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[[(1E)-1-(methylideneamino)buta-1,3-dienyl]disulfanyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[(1E)-1-(methylideneamino)buta-1,3-dienyl]disulfanyl]ethyl 2-methylprop-2-enoate
PubChem CID144786341
Molecular FormulaC11H15NO2S2
Molecular Weight257.38 g/mol
Exact Mass257.05
IUPAC Name2-[[(1E)-1-(methylideneamino)buta-1,3-dienyl]disulfanyl]ethyl 2-methylprop-2-enoate
SMILESC=C/C=C(\N=C)SSCCOC(=O)C(=C)C
InChIInChI=1S/C11H15NO2S2/c1-5-6-10(12-4)16-15-8-7-14-11(13)9(2)3/h5-6H,1-2,4,7-8H2,3H3/b10-6+
InChIKeyPWJNMMJUBJIRKD-UXBLZVDNSA-N
XLogP3.22
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[(1E)-1-(methylideneamino)buta-1,3-dienyl]disulfanyl]ethyl 2-methylprop-2-enoate 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

2-[[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]disulfanyl]ethyl 2-methylprop-2-enoate
CID 143799210
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate
CID 10156538
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;hexakis(prop-1-ene)
CID 173226000
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;nonakis(prop-1-ene)
CID 173068986
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanylmethyl]prop-2-enylsulfanyl]ethyl 2-methylprop-2-enoate
CID 88557107
2-hydroperoxyethyl 2-methylprop-2-enoate
CID 18987502
2-ethenoxyethyl 2-methylprop-2-enoate
CID 15105
2-hydroxyethyl 2-methylprop-2-enoate;octakis(prop-1-ene)
CID 173395322
6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate;2-(2-prop-2-enoyloxyethylsulfanyl)ethyl prop-2-enoate
CID 158479065

Frequently Asked Questions

What is the IUPAC name of 2-[[(1E)-1-(methylideneamino)buta-1,3-dienyl]disulfanyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[(1E)-1-(methylideneamino)buta-1,3-dienyl]disulfanyl]ethyl 2-methylprop-2-enoate (CID 144786341) is 2-[[(1E)-1-(methylideneamino)buta-1,3-dienyl]disulfanyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[(1E)-1-(methylideneamino)buta-1,3-dienyl]disulfanyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[(1E)-1-(methylideneamino)buta-1,3-dienyl]disulfanyl]ethyl 2-methylprop-2-enoate is C=C/C=C(\N=C)SSCCOC(=O)C(=C)C.
What is the InChIKey of 2-[[(1E)-1-(methylideneamino)buta-1,3-dienyl]disulfanyl]ethyl 2-methylprop-2-enoate?
The InChIKey is PWJNMMJUBJIRKD-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H15NO2S2/c1-5-6-10(12-4)16-15-8-7-14-11(13)9(2)3/h5-6H,1-2,4,7-8H2,3H3/b10-6+.
What are the key properties of 2-[[(1E)-1-(methylideneamino)buta-1,3-dienyl]disulfanyl]ethyl 2-methylprop-2-enoate?
2-[[(1E)-1-(methylideneamino)buta-1,3-dienyl]disulfanyl]ethyl 2-methylprop-2-enoate has a molecular weight of 257.38 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1E)-1-(methylideneamino)buta-1,3-dienyl]disulfanyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 144786341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).