N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine

C12H16BrNO2S — CID 81041699

IUPACN-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
SMILESO=S1(=O)CCCC1CNCc1ccccc1Br
InChIInChI=1S/C12H16BrNO2S/c13-12-6-2-1-4-10(12)8-14-9-11-5-3-7-17(11,15)16/h1-2,4,6,11,14H,3,5,7-9H2
InChIKeyPZUDVMPJHTWZCY-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.12
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine

N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine (PubChem CID 81041699) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
PubChem CID81041699
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC NameN-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
SMILESO=S1(=O)CCCC1CNCc1ccccc1Br
InChIInChI=1S/C12H16BrNO2S/c13-12-6-2-1-4-10(12)8-14-9-11-5-3-7-17(11,15)16/h1-2,4,6,11,14H,3,5,7-9H2
InChIKeyPZUDVMPJHTWZCY-UHFFFAOYSA-N
XLogP2.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038401
1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 81038578
N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 71916404
2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide
CID 97321593
N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81039565
1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine
CID 113356263
5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 81039646
methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate
CID 81039312
N-[(1,1-dioxothiolan-2-yl)methyl]-3-phenylprop-2-yn-1-amine
CID 81039242
1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine
CID 81038373
N-[(2-bromophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 63451692
1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine
CID 81039723

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The IUPAC name of N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine (CID 81041699) is N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine is O=S1(=O)CCCC1CNCc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The InChIKey is PZUDVMPJHTWZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c13-12-6-2-1-4-10(12)8-14-9-11-5-3-7-17(11,15)16/h1-2,4,6,11,14H,3,5,7-9H2.
What are the key properties of N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine has a molecular weight of 318.24 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine is sourced from PubChem (CID 81041699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).