1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-en-1-one

C8H11NO3S — CID 130729741

IUPAC1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C8H11NO3S/c1-2-8(10)9-4-7-3-6(9)5-13(7,11)12/h2,6-7H,1,3-5H2
InChIKeyOFCPYTBSOVTIHI-UHFFFAOYSA-N
MW201.25 g/mol
LogP-0.43
Rot. Bonds1

About 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-en-1-one

1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-en-1-one (PubChem CID 130729741) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-en-1-one
PubChem CID130729741
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C8H11NO3S/c1-2-8(10)9-4-7-3-6(9)5-13(7,11)12/h2,6-7H,1,3-5H2
InChIKeyOFCPYTBSOVTIHI-UHFFFAOYSA-N
XLogP-0.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 177023986
3-bromo-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-yn-1-one
CID 130631338
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(oxan-4-yl)methanone
CID 122273348
2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanol
CID 122270307
1-(2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride
CID 167986073
1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 102883016
2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine
CID 84771614
1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 127014556
1-[(2R)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one
CID 45113887
5-pyrrolidin-1-ylsulfonyl-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide
CID 122245318
1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 167772125
1-[(2R)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]prop-2-en-1-one
CID 136588916

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-en-1-one?
The IUPAC name of 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-en-1-one (CID 130729741) is 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-en-1-one is C=CC(=O)N1CC2CC1CS2(=O)=O.
What is the InChIKey of 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-en-1-one?
The InChIKey is OFCPYTBSOVTIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-2-8(10)9-4-7-3-6(9)5-13(7,11)12/h2,6-7H,1,3-5H2.
What are the key properties of 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-en-1-one?
1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-en-1-one has a molecular weight of 201.25 g/mol, XLogP of -0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-en-1-one is sourced from PubChem (CID 130729741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).