(3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C12H12BrNO3S — CID 122273176

IUPAC(3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1cccc(Br)c1)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C12H12BrNO3S/c13-9-3-1-2-8(4-9)12(15)14-6-11-5-10(14)7-18(11,16)17/h1-4,10-11H,5-7H2
InChIKeyKBVJASFNITVPQR-UHFFFAOYSA-N
MW330.20 g/mol
LogP1.46
Rot. Bonds1

About (3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

(3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122273176) has the molecular formula C12H12BrNO3S and a molecular weight of 330.20 g/mol. Its IUPAC name is (3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name(3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122273176
Molecular FormulaC12H12BrNO3S
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Name(3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1cccc(Br)c1)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C12H12BrNO3S/c13-9-3-1-2-8(4-9)12(15)14-6-11-5-10(14)7-18(11,16)17/h1-4,10-11H,5-7H2
InChIKeyKBVJASFNITVPQR-UHFFFAOYSA-N
XLogP1.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone with MolForge

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Related Compounds

(3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122162113
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-pyridin-4-ylmethanone
CID 122273283
(5-bromofuran-2-yl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122273238
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone
CID 122245302
[3-(bromomethyl)azetidin-1-yl]-(3-bromophenyl)methanone
CID 130531463
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(furan-2-yl)methanone
CID 122273237
(3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 78960096
(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40543984
(3-bromophenyl)-(3-bromopyrrolidin-1-yl)methanone
CID 80677696
(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974699
(3-bromophenyl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 43420926
(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-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of (3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122273176) is (3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for (3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for (3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is O=C(c1cccc(Br)c1)N1CC2CC1CS2(=O)=O.
What is the InChIKey of (3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is KBVJASFNITVPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3S/c13-9-3-1-2-8(4-9)12(15)14-6-11-5-10(14)7-18(11,16)17/h1-4,10-11H,5-7H2.
What are the key properties of (3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
(3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 330.20 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122273176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).