(E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one

C9H14N2OS — CID 131232833

IUPAC(E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one
SMILESNC/C=C/C(=O)N1CC2CC1CS2
InChIInChI=1S/C9H14N2OS/c10-3-1-2-9(12)11-5-8-4-7(11)6-13-8/h1-2,7-8H,3-6,10H2/b2-1+
InChIKeyVTVVMXTURAXGTK-OWOJBTEDSA-N
MW198.29 g/mol
LogP0.22
Rot. Bonds2

About (E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one

(E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one (PubChem CID 131232833) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is (E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one
PubChem CID131232833
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name(E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one
SMILESNC/C=C/C(=O)N1CC2CC1CS2
InChIInChI=1S/C9H14N2OS/c10-3-1-2-9(12)11-5-8-4-7(11)6-13-8/h1-2,7-8H,3-6,10H2/b2-1+
InChIKeyVTVVMXTURAXGTK-OWOJBTEDSA-N
XLogP0.22
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.22
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

(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid
CID 126601340
2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one
CID 130679894
N-(2-chloroacetyl)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide
CID 131093282
2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid
CID 130624267
1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one
CID 127001286
(E)-4-amino-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one
CID 130533325
tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 16638717
2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one
CID 130647497
(E)-4-amino-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one
CID 130533208
1-[(E)-4-aminobut-2-enoyl]azocane-2-carboxylic acid
CID 112746856
2-[8-[(E)-4-aminobut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 112746836
methyl (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoate
CID 131233386

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one?
The IUPAC name of (E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one (CID 131232833) is (E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one is NC/C=C/C(=O)N1CC2CC1CS2.
What is the InChIKey of (E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one?
The InChIKey is VTVVMXTURAXGTK-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H14N2OS/c10-3-1-2-9(12)11-5-8-4-7(11)6-13-8/h1-2,7-8H,3-6,10H2/b2-1+.
What are the key properties of (E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one?
(E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one has a molecular weight of 198.29 g/mol, XLogP of 0.22, 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-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one is sourced from PubChem (CID 131232833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).