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

C9H16BrNO2S — CID 95635548

IUPAC2-bromo-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-N-methylprop-2-en-1-amine
SMILESC=C(Br)CN(C)C[C@H]1CCS(=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/t9-/m1/s1
InChIKeyIUBWPUWMSHCAGW-SECBINFHSA-N
MW282.20 g/mol
LogP1.26
Rot. Bonds4

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

2-bromo-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-N-methylprop-2-en-1-amine (PubChem CID 95635548) has the molecular formula C9H16BrNO2S and a molecular weight of 282.20 g/mol. Its IUPAC name is 2-bromo-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-N-methylprop-2-en-1-amine
PubChem CID95635548
Molecular FormulaC9H16BrNO2S
Molecular Weight282.20 g/mol
Exact Mass281.01
IUPAC Name2-bromo-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-N-methylprop-2-en-1-amine
SMILESC=C(Br)CN(C)C[C@H]1CCS(=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/t9-/m1/s1
InChIKeyIUBWPUWMSHCAGW-SECBINFHSA-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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-N-methylprop-2-en-1-amine?
The IUPAC name of 2-bromo-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-N-methylprop-2-en-1-amine (CID 95635548) is 2-bromo-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-N-methylprop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-N-methylprop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-N-methylprop-2-en-1-amine is C=C(Br)CN(C)C[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-bromo-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-N-methylprop-2-en-1-amine?
The InChIKey is IUBWPUWMSHCAGW-SECBINFHSA-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/t9-/m1/s1.
What are the key properties of 2-bromo-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-N-methylprop-2-en-1-amine?
2-bromo-N-[[(3R)-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-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-N-methylprop-2-en-1-amine is sourced from PubChem (CID 95635548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).