3-(4-bromophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine

C15H20BrNO2S — CID 81038703

IUPAC3-(4-bromophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine
SMILESO=S1(=O)CCCC1CNC1CC(c2ccc(Br)cc2)C1
InChIInChI=1S/C15H20BrNO2S/c16-13-5-3-11(4-6-13)12-8-14(9-12)17-10-15-2-1-7-20(15,18)19/h3-6,12,14-15,17H,1-2,7-10H2
InChIKeyPJDJKLNNGVEPFB-UHFFFAOYSA-N
MW358.30 g/mol
LogP2.86
Rot. Bonds4

About 3-(4-bromophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine

3-(4-bromophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine (PubChem CID 81038703) has the molecular formula C15H20BrNO2S and a molecular weight of 358.30 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine
PubChem CID81038703
Molecular FormulaC15H20BrNO2S
Molecular Weight358.30 g/mol
Exact Mass357.04
IUPAC Name3-(4-bromophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine
SMILESO=S1(=O)CCCC1CNC1CC(c2ccc(Br)cc2)C1
InChIInChI=1S/C15H20BrNO2S/c16-13-5-3-11(4-6-13)12-8-14(9-12)17-10-15-2-1-7-20(15,18)19/h3-6,12,14-15,17H,1-2,7-10H2
InChIKeyPJDJKLNNGVEPFB-UHFFFAOYSA-N
XLogP2.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-(4-bromophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine (CID 81038703) is 3-(4-bromophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-(4-bromophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-(4-bromophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine is O=S1(=O)CCCC1CNC1CC(c2ccc(Br)cc2)C1.
What is the InChIKey of 3-(4-bromophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine?
The InChIKey is PJDJKLNNGVEPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2S/c16-13-5-3-11(4-6-13)12-8-14(9-12)17-10-15-2-1-7-20(15,18)19/h3-6,12,14-15,17H,1-2,7-10H2.
What are the key properties of 3-(4-bromophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine?
3-(4-bromophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine has a molecular weight of 358.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 81038703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).