2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-N-methylprop-2-en-1-amine

C9H16BrNO2S — CID 56795028

IUPAC2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-N-methylprop-2-en-1-amine
SMILESC=C(Br)CN(C)CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16BrNO2S/c1-8(10)5-11(2)6-9-3-4-14(12,13)7-9/h9H,1,3-7H2,2H3
InChIKeyIUBWPUWMSHCAGW-UHFFFAOYSA-N
MW282.20 g/mol
LogP1.26
Rot. Bonds4

About 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-N-methylprop-2-en-1-amine

2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-N-methylprop-2-en-1-amine (PubChem CID 56795028) has the molecular formula C9H16BrNO2S and a molecular weight of 282.20 g/mol. Its IUPAC name is 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-N-methylprop-2-en-1-amine
PubChem CID56795028
Molecular FormulaC9H16BrNO2S
Molecular Weight282.20 g/mol
Exact Mass281.01
IUPAC Name2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-N-methylprop-2-en-1-amine
SMILESC=C(Br)CN(C)CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16BrNO2S/c1-8(10)5-11(2)6-9-3-4-14(12,13)7-9/h9H,1,3-7H2,2H3
InChIKeyIUBWPUWMSHCAGW-UHFFFAOYSA-N
XLogP1.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylethane-1,2-diamine
CID 115869779
2-[(1,1-dioxothian-4-yl)methyl-methylamino]-N,N-diethylacetamide
CID 71908835
2-[[(3S)-1,1-dioxothiolan-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 95775435
1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one
CID 105112489
1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol
CID 105110471
2-[4-[[2-bromoprop-2-enyl(methyl)amino]methyl]piperidin-1-yl]-N-methylacetamide
CID 56794169
N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine
CID 71912012
(3S)-N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine
CID 97062829
N'-[(1,1-dioxothiolan-3-yl)methyl]-N'-ethylethane-1,2-diamine
CID 103102345
2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-2-methylidenepropane-1,3-diamine
CID 103069493
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 55101098

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-N-methylprop-2-en-1-amine?
The IUPAC name of 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-N-methylprop-2-en-1-amine (CID 56795028) is 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-N-methylprop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-N-methylprop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-N-methylprop-2-en-1-amine is C=C(Br)CN(C)CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-N-methylprop-2-en-1-amine?
The InChIKey is IUBWPUWMSHCAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO2S/c1-8(10)5-11(2)6-9-3-4-14(12,13)7-9/h9H,1,3-7H2,2H3.
What are the key properties of 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-N-methylprop-2-en-1-amine?
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-N-methylprop-2-en-1-amine has a molecular weight of 282.20 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-N-methylprop-2-en-1-amine is sourced from PubChem (CID 56795028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).