(E)-4-amino-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one

C9H16N2OS — CID 130533325

IUPAC(E)-4-amino-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one
SMILESCC1CN(C(=O)/C=C/CN)CCS1
InChIInChI=1S/C9H16N2OS/c1-8-7-11(5-6-13-8)9(12)3-2-4-10/h2-3,8H,4-7,10H2,1H3/b3-2+
InChIKeySWASIZZWMDBPPX-NSCUHMNNSA-N
MW200.31 g/mol
LogP0.47
Rot. Bonds2

About (E)-4-amino-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one

(E)-4-amino-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one (PubChem CID 130533325) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is (E)-4-amino-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-amino-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one
PubChem CID130533325
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name(E)-4-amino-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one
SMILESCC1CN(C(=O)/C=C/CN)CCS1
InChIInChI=1S/C9H16N2OS/c1-8-7-11(5-6-13-8)9(12)3-2-4-10/h2-3,8H,4-7,10H2,1H3/b3-2+
InChIKeySWASIZZWMDBPPX-NSCUHMNNSA-N
XLogP0.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(2-methylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
CID 131240646
(E)-4-amino-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one
CID 130533208
3-methyl-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one
CID 130158748
3-amino-1-(2-methylthiomorpholin-4-yl)butan-1-one
CID 115739172
N-butyl-2-methylthiomorpholine-4-carboxamide
CID 115612052
2-chloro-1-(2-methylthiomorpholin-4-yl)propan-1-one
CID 115879882
(E)-4-amino-1-morpholin-4-ylbut-2-en-1-one;hydrochloride
CID 134163237
3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid
CID 112746837
2-(azetidin-3-ylidene)-1-(2-methylthiomorpholin-4-yl)propan-1-one
CID 116679094
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2-methylthiomorpholin-4-yl)methanone;hydrochloride
CID 119774202
(E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one
CID 131232833
(E)-1-(aziridin-1-yl)pent-2-en-1-one
CID 131245090

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one?
The IUPAC name of (E)-4-amino-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one (CID 130533325) is (E)-4-amino-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-amino-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-amino-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one is CC1CN(C(=O)/C=C/CN)CCS1.
What is the InChIKey of (E)-4-amino-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one?
The InChIKey is SWASIZZWMDBPPX-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-8-7-11(5-6-13-8)9(12)3-2-4-10/h2-3,8H,4-7,10H2,1H3/b3-2+.
What are the key properties of (E)-4-amino-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one?
(E)-4-amino-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one has a molecular weight of 200.31 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one is sourced from PubChem (CID 130533325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).