1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane

C14H25NO2S — CID 143342445

IUPAC1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane
SMILESC=CC1=C(/C=C\CC)C(CNC)CS1(=O)=O.CC
InChIInChI=1S/C12H19NO2S.C2H6/c1-4-6-7-11-10(8-13-3)9-16(14,15)12(11)5-2;1-2/h5-7,10,13H,2,4,8-9H2,1,3H3;1-2H3/b7-6-;
InChIKeyGLYZCVUITBNGCQ-NAFXZHHSSA-N
MW271.43 g/mol
LogP2.68
Rot. Bonds5

About 1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane

1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane (PubChem CID 143342445) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is 1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane.

Molecular Properties

Compound Name1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane
PubChem CID143342445
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Name1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane
SMILESC=CC1=C(/C=C\CC)C(CNC)CS1(=O)=O.CC
InChIInChI=1S/C12H19NO2S.C2H6/c1-4-6-7-11-10(8-13-3)9-16(14,15)12(11)5-2;1-2/h5-7,10,13H,2,4,8-9H2,1,3H3;1-2H3/b7-6-;
InChIKeyGLYZCVUITBNGCQ-NAFXZHHSSA-N
XLogP2.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane with MolForge

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Related Compounds

4-[(2-Fluoro-3-methylcyclohexa-1,5-dien-1-yl)methylsulfonyl]piperidine
CID 164089809
N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine
CID 126636715
N-methyl-1-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)methanamine
CID 142924451
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
4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane
CID 143342384
(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-N-methyl-1-oxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143587847
ethane;5-ethenyl-N-methyl-1-oxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143602023

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane?
The IUPAC name of 1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane (CID 143342445) is 1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane.
What is the SMILES notation for 1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane?
The canonical SMILES for 1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane is C=CC1=C(/C=C\CC)C(CNC)CS1(=O)=O.CC.
What is the InChIKey of 1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane?
The InChIKey is GLYZCVUITBNGCQ-NAFXZHHSSA-N. The full InChI is InChI=1S/C12H19NO2S.C2H6/c1-4-6-7-11-10(8-13-3)9-16(14,15)12(11)5-2;1-2/h5-7,10,13H,2,4,8-9H2,1,3H3;1-2H3/b7-6-;.
What are the key properties of 1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane?
1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane has a molecular weight of 271.43 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane is sourced from PubChem (CID 143342445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).