4-[(Z)-but-1-enyl]-5-ethenyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane

C12H21NOS — CID 143601982

IUPAC4-[(Z)-but-1-enyl]-5-ethenyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane
SMILESC=CC1=C(/C=C\CC)C(N)CS1=O.CC
InChIInChI=1S/C10H15NOS.C2H6/c1-3-5-6-8-9(11)7-13(12)10(8)4-2;1-2/h4-6,9H,2-3,7,11H2,1H3;1-2H3/b6-5-;
InChIKeyNRKOHNNBAODNJF-YSMBQZINSA-N
MW227.37 g/mol
LogP2.51
Rot. Bonds3

About 4-[(Z)-but-1-enyl]-5-ethenyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane

4-[(Z)-but-1-enyl]-5-ethenyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane (PubChem CID 143601982) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 4-[(Z)-but-1-enyl]-5-ethenyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane.

Molecular Properties

Compound Name4-[(Z)-but-1-enyl]-5-ethenyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane
PubChem CID143601982
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name4-[(Z)-but-1-enyl]-5-ethenyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane
SMILESC=CC1=C(/C=C\CC)C(N)CS1=O.CC
InChIInChI=1S/C10H15NOS.C2H6/c1-3-5-6-8-9(11)7-13(12)10(8)4-2;1-2/h4-6,9H,2-3,7,11H2,1H3;1-2H3/b6-5-;
InChIKeyNRKOHNNBAODNJF-YSMBQZINSA-N
XLogP2.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Cyclopentylsulfinyl-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoropropan-2-amine
CID 129313618
5-[(1E)-2-fluorobuta-1,3-dienyl]-2,4-dimethyl-2,3-dihydrothiophen-3-amine
CID 163602540
3-(5-Methylhex-4-enylsulfinyl)propan-1-amine
CID 58684183
2-(5-Methylhex-4-enylsulfinyl)ethanamine
CID 58685047
(E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine
CID 89096198
N-(4-methylcyclohexa-2,4-dien-1-yl)propane-2-sulfinamide
CID 89154013
(E,3S)-4-methylidene-1-methylsulfanyloct-5-en-3-amine
CID 89292777
(Z,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine
CID 90429877
6-Butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine
CID 90768156
N-[1-(2,5-dihydrothiophen-3-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 90853738
3-Methyl-1-[methyl(dimethylidene)-lambda6-sulfanyl]hexa-3,5-dien-2-amine
CID 91360087
ethane;5-ethenyl-N-methyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143342092

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-but-1-enyl]-5-ethenyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane?
The IUPAC name of 4-[(Z)-but-1-enyl]-5-ethenyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane (CID 143601982) is 4-[(Z)-but-1-enyl]-5-ethenyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane.
What is the SMILES notation for 4-[(Z)-but-1-enyl]-5-ethenyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane?
The canonical SMILES for 4-[(Z)-but-1-enyl]-5-ethenyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane is C=CC1=C(/C=C\CC)C(N)CS1=O.CC.
What is the InChIKey of 4-[(Z)-but-1-enyl]-5-ethenyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane?
The InChIKey is NRKOHNNBAODNJF-YSMBQZINSA-N. The full InChI is InChI=1S/C10H15NOS.C2H6/c1-3-5-6-8-9(11)7-13(12)10(8)4-2;1-2/h4-6,9H,2-3,7,11H2,1H3;1-2H3/b6-5-;.
What are the key properties of 4-[(Z)-but-1-enyl]-5-ethenyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane?
4-[(Z)-but-1-enyl]-5-ethenyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane has a molecular weight of 227.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-but-1-enyl]-5-ethenyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane is sourced from PubChem (CID 143601982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).