4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane

C13H21NO2S — CID 143342384

IUPAC4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane
SMILESC=C/C=C\C1=C(C=C)S(=O)(=O)CC1NC.CC
InChIInChI=1S/C11H15NO2S.C2H6/c1-4-6-7-9-10(12-3)8-15(13,14)11(9)5-2;1-2/h4-7,10,12H,1-2,8H2,3H3;1-2H3/b7-6-;
InChIKeyOJONTDXVCWACFQ-NAFXZHHSSA-N
MW255.38 g/mol
LogP2.21
Rot. Bonds4

About 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane

4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane (PubChem CID 143342384) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane
PubChem CID143342384
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane
SMILESC=C/C=C\C1=C(C=C)S(=O)(=O)CC1NC.CC
InChIInChI=1S/C11H15NO2S.C2H6/c1-4-6-7-9-10(12-3)8-15(13,14)11(9)5-2;1-2/h4-7,10,12H,1-2,8H2,3H3;1-2H3/b7-6-;
InChIKeyOJONTDXVCWACFQ-NAFXZHHSSA-N
XLogP2.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,6-bis(1-ethylsulfonylethenyl)-N-methylcyclohexa-2,4-dien-1-amine
CID 68130931
N-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine
CID 90734453
6-Butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine
CID 90768156
(4Z)-N-methyl-3-(methylamino)-4-[(Z)-prop-1-enyl]octa-4,7-diene-2-sulfonamide
CID 137506030
N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine
CID 143091925
ethane;5-ethenyl-N-methyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143342092
5-ethenyl-N-methyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143342093
1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane
CID 143342445
(3R)-5-ethenyl-N-methyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143342778
4-[(Z)-but-1-enyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane
CID 143342866
4-[(Z)-but-1-enyl]-5-ethenyl-N-methyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane
CID 143343051
ethane;5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143343217

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane (CID 143342384) is 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane is C=C/C=C\C1=C(C=C)S(=O)(=O)CC1NC.CC.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane?
The InChIKey is OJONTDXVCWACFQ-NAFXZHHSSA-N. The full InChI is InChI=1S/C11H15NO2S.C2H6/c1-4-6-7-9-10(12-3)8-15(13,14)11(9)5-2;1-2/h4-7,10,12H,1-2,8H2,3H3;1-2H3/b7-6-;.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane?
4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane has a molecular weight of 255.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane is sourced from PubChem (CID 143342384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).