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

C8H8BrNO3S — CID 130631338

IUPAC3-bromo-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-yn-1-one
SMILESO=C(C#CBr)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C8H8BrNO3S/c9-2-1-8(11)10-4-7-3-6(10)5-14(7,12)13/h6-7H,3-5H2
InChIKeyOFVIGZYLMZPTAV-UHFFFAOYSA-N
MW278.13 g/mol
LogP-0.26
Rot. Bonds

About 3-bromo-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-yn-1-one

3-bromo-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-yn-1-one (PubChem CID 130631338) has the molecular formula C8H8BrNO3S and a molecular weight of 278.13 g/mol. Its IUPAC name is 3-bromo-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-bromo-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-yn-1-one
PubChem CID130631338
Molecular FormulaC8H8BrNO3S
Molecular Weight278.13 g/mol
Exact Mass276.94
IUPAC Name3-bromo-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-yn-1-one
SMILESO=C(C#CBr)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C8H8BrNO3S/c9-2-1-8(11)10-4-7-3-6(10)5-14(7,12)13/h6-7H,3-5H2
InChIKeyOFVIGZYLMZPTAV-UHFFFAOYSA-N
XLogP-0.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-en-1-one
CID 130729741
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(oxan-4-yl)methanone
CID 122273348
(3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122273176
2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanol
CID 122270307
2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine
CID 84771614
1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone
CID 122273217
3-bromo-1-(2-ethyl-4-methylpyrrolidin-1-yl)prop-2-yn-1-one
CID 130870129
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(furan-2-yl)methanone
CID 122273237
(3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122162113
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one
CID 131030660
(2,5-dichlorothiophen-3-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122273408
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(2-methoxyphenyl)methanone
CID 122273154

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-yn-1-one?
The IUPAC name of 3-bromo-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-yn-1-one (CID 130631338) is 3-bromo-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-yn-1-one.
What is the SMILES notation for 3-bromo-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-yn-1-one?
The canonical SMILES for 3-bromo-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-yn-1-one is O=C(C#CBr)N1CC2CC1CS2(=O)=O.
What is the InChIKey of 3-bromo-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-yn-1-one?
The InChIKey is OFVIGZYLMZPTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3S/c9-2-1-8(11)10-4-7-3-6(10)5-14(7,12)13/h6-7H,3-5H2.
What are the key properties of 3-bromo-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-yn-1-one?
3-bromo-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-yn-1-one has a molecular weight of 278.13 g/mol, XLogP of -0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-yn-1-one is sourced from PubChem (CID 130631338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).